MMPSI

CAT: 0127-BUP02691-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP02691-01Size:5 mg

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CAS Number

220509-74-0

Synonyms

Caspase-3/7 Inhibitor I

Purity

=98%

Smiles

O=C1C=2C(=CC=C(S(=O)(=O)N3[C@H](COC)CCC3)C2)NC1=O

Chemical Information

Mmpsi

CAS Number	220509-74-0
PubChem CID	9840223
IUPAC Name	5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione
Molecular Formula	C14H16N2O5S
Molecular Weight	324.35
XLogP	0.3
Topological Polar Surface Area	101
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	22
Formal Charge	0
Complexity	570

SMILES

COC[C@@H]1CCCN1S(=O)(=O)C2=CC3=C(C=C2)NC(=O)C3=O

InChI

InChI=1S/C14H16N2O5S/c1-21-8-9-3-2-6-16(9)22(19,20)10-4-5-12-11(7-10)13(17)14(18)15-12/h4-5,7,9H,2-3,6,8H2,1H3,(H,15,17,18)/t9-/m0/s1

InChIKey

SLQMNVJNDYLJSF-VIFPVBQESA-N

Chemical Structure

2D Structure

CAS: 220509-74-0

CID: 9840223

Formula: C14H16N2O5S

MW: 324.35

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	324.35
XLogP3	0.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	324.07799279
Monoisotopic Mass	324.07799279
Topological Polar Surface Area	101 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	570
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes