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F44-A13

CAT: 0607-BA4468-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-BA4468-1Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1338190-14-9
Molecular Formula
C28H40N4O5S
Molecular Weight
544.71
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

[2-[[Tert-butylcarbamoyl(cyclopropylmethyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate
CAS Number1338190-14-9
PubChem CID83279418
IUPAC Name[2-[[tert-butylcarbamoyl(cyclopropylmethyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate
Molecular FormulaC28H40N4O5S
Molecular Weight544.7
XLogP3.9
Topological Polar Surface Area116
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Heavy Atom Count38
Formal Charge0
Complexity884
SMILES
CCN(CC)C1=CC(=C(C=C1)CN(CC2CC2)C(=O)NC(C)(C)C)OS(=O)(=O)C3=CC=C(C=C3)NC(=O)C
InChI
InChI=1S/C28H40N4O5S/c1-7-31(8-2)24-14-11-22(19-32(18-21-9-10-21)27(34)30-28(4,5)6)26(17-24)37-38(35,36)25-15-12-23(13-16-25)29-20(3)33/h11-17,21H,7-10,18-19H2,1-6H3,(H,29,33)(H,30,34)
InChIKey
ARHQGFNNEONRES-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of [2-[[Tert-butylcarbamoyl(cyclopropylmethyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate
CAS: 1338190-14-9
CID: 83279418
Formula: C28H40N4O5S
MW: 544.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight544.7
XLogP33.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Exact Mass544.27194156
Monoisotopic Mass544.27194156
Topological Polar Surface Area116 Ų
Heavy Atom Count38
Formal Charge0
Complexity884
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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