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S07-2001

CAT: 0931-T61033-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T61033-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1197904-57-6
Target
Reductase, Others
Related Pathways
Metabolism, Endocrinology/Hormones, Others
Bioactivity
S07-2001 enhances Doxorubicin against cancer cells activity, which can be used as a chemotherapeutic potentiator for cancer drug resistance. S07-2001 is a potent and selective inhibitor of aldo-keto reductase 1C3 (AKR1C3) with an IC 50 value of 2.08 μM [1].
Smiles
C(NCC1=CC=C(CS(N)(=O)=O)C=C1)(=O)C2=CC(C(C)=O)=CN2
Molecular Formula
C15H17N3O4S
Molecular Weight
335.38
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4-acetyl-N-{[4-(sulfamoylmethyl)phenyl]methyl}-1H-pyrrole-2-carboxamide
CAS Number1197904-57-6
PubChem CID41771214
IUPAC Name4-acetyl-N-[[4-(sulfamoylmethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide
Molecular FormulaC15H17N3O4S
Molecular Weight335.4
XLogP0
Topological Polar Surface Area131
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count23
Formal Charge0
Complexity535
SMILES
CC(=O)C1=CNC(=C1)C(=O)NCC2=CC=C(C=C2)CS(=O)(=O)N
InChI
InChI=1S/C15H17N3O4S/c1-10(19)13-6-14(17-8-13)15(20)18-7-11-2-4-12(5-3-11)9-23(16,21)22/h2-6,8,17H,7,9H2,1H3,(H,18,20)(H2,16,21,22)
InChIKey
JWCFTUVQGAKKDZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-acetyl-N-{[4-(sulfamoylmethyl)phenyl]methyl}-1H-pyrrole-2-carboxamide
CAS: 1197904-57-6
CID: 41771214
Formula: C15H17N3O4S
MW: 335.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight335.4
XLogP30
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass335.09397721
Monoisotopic Mass335.09397721
Topological Polar Surface Area131 Ų
Heavy Atom Count23
Formal Charge0
Complexity535
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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