(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-methylpiperidin-1-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

C25H31ClN4O4S — CID 71711168

IUPAC(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-methylpiperidin-1-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCC1CCCN(C2(C(=O)N3C[C@H](S(=O)(=O)c4ccccc4Cl)C[C@H]3C(=O)NC3(C#N)CC3)CC2)C1
InChIInChI=1S/C25H31ClN4O4S/c1-17-5-4-12-29(14-17)25(10-11-25)23(32)30-15-18(35(33,34)21-7-3-2-6-19(21)26)13-20(30)22(31)28-24(16-27)8-9-24/h2-3,6-7,17-18,20H,4-5,8-15H2,1H3,(H,28,31)/t17?,18-,20+/m1/s1
InChIKeyQGJJZKVSBMZTEK-FLXSOZOKSA-N
MW519.07 g/mol
LogP2.52
Rot. Bonds6

About (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-methylpiperidin-1-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-methylpiperidin-1-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 71711168) has the molecular formula C25H31ClN4O4S and a molecular weight of 519.07 g/mol. Its IUPAC name is (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-methylpiperidin-1-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-methylpiperidin-1-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID71711168
Molecular FormulaC25H31ClN4O4S
Molecular Weight519.07 g/mol
Exact Mass518.18
IUPAC Name(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-methylpiperidin-1-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCC1CCCN(C2(C(=O)N3C[C@H](S(=O)(=O)c4ccccc4Cl)C[C@H]3C(=O)NC3(C#N)CC3)CC2)C1
InChIInChI=1S/C25H31ClN4O4S/c1-17-5-4-12-29(14-17)25(10-11-25)23(32)30-15-18(35(33,34)21-7-3-2-6-19(21)26)13-20(30)22(31)28-24(16-27)8-9-24/h2-3,6-7,17-18,20H,4-5,8-15H2,1H3,(H,28,31)/t17?,18-,20+/m1/s1
InChIKeyQGJJZKVSBMZTEK-FLXSOZOKSA-N
XLogP2.52
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.07
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-1-acetyl-4-(2-chloro-benzenesulfonyl)-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide
CID 46947220
(2S,4R)-4-(2-chloro-benzenesulfonyl)-1-cyclohexanecarbonyl-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide
CID 59543629
(2S,4R)-4-(2-chlorophenylsulfonyl)-N-(1-cyanocyclopropyl)-1-(1-thiomorpholinocyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 71664742
(2S,4R)-4-(2-chlorophenylsulfonyl)-N-(1-cyanocyclopropyl)-1-(1-(4-methylpiperidin-1-yl)cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 71711296
(2S,4R)-4-(2-chlorophenylsulfonyl)-N-(1-cyanocyclopropyl)-1-(1-morpholinocyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 71711297
(2S,4R)-1-[1-(azepan-1-yl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 71711298
(2S,4R)-4-(2-chlorophenylsulfonyl)-N-(1-cyanocyclopropyl)-1-(1-(2-methylpiperidin-1-yl)cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 71711299
(2S,4R)-4-(2-chloro-4-fluorophenylsulfonyl)-N-(1-cyanocyclopropyl)-1-(1-(piperidin-1-yl)cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 71711358
(2S,4R)-4-(3-chlorophenylsulfonyl)-N-(1-cyanocyclopropyl)-1-(1-(piperidin-1-yl)cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 71711359
(2S,4R)-N-(1-cyanocyclopropyl)-1-(1-(piperidin-1-yl)cyclopropanecarbonyl)-4-tosylpyrrolidine-2-carboxamide
CID 71711360
(2S,4R)-4-(4-chlorophenylsulfonyl)-N-(1-cyanocyclopropyl)-1-(1-(piperidin-1-yl)cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 71711417
(2S,4R)-4-(2-chlorophenylsulfonyl)-N-(1-cyanocyclopropyl)-1-(1-(4,4-difluorocyclohexyl)azetidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 71711903

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-methylpiperidin-1-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-methylpiperidin-1-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 71711168) is (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-methylpiperidin-1-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-methylpiperidin-1-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-methylpiperidin-1-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is CC1CCCN(C2(C(=O)N3C[C@H](S(=O)(=O)c4ccccc4Cl)C[C@H]3C(=O)NC3(C#N)CC3)CC2)C1.
What is the InChIKey of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-methylpiperidin-1-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is QGJJZKVSBMZTEK-FLXSOZOKSA-N. The full InChI is InChI=1S/C25H31ClN4O4S/c1-17-5-4-12-29(14-17)25(10-11-25)23(32)30-15-18(35(33,34)21-7-3-2-6-19(21)26)13-20(30)22(31)28-24(16-27)8-9-24/h2-3,6-7,17-18,20H,4-5,8-15H2,1H3,(H,28,31)/t17?,18-,20+/m1/s1.
What are the key properties of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-methylpiperidin-1-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-methylpiperidin-1-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 519.07 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-methylpiperidin-1-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71711168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).