4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide

C18H22ClN3O4S — CID 75246480

IUPAC4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide
SMILESN#CCNC(=O)C1CC(S(=O)(=O)c2ccccc2Cl)CN1C1CCOCC1
InChIInChI=1S/C18H22ClN3O4S/c19-15-3-1-2-4-17(15)27(24,25)14-11-16(18(23)21-8-7-20)22(12-14)13-5-9-26-10-6-13/h1-4,13-14,16H,5-6,8-12H2,(H,21,23)
InChIKeySRJSSJAGBGASKJ-UHFFFAOYSA-N
MW411.91 g/mol
LogP1.38
Rot. Bonds5

About 4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide

4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide (PubChem CID 75246480) has the molecular formula C18H22ClN3O4S and a molecular weight of 411.91 g/mol. Its IUPAC name is 4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide
PubChem CID75246480
Molecular FormulaC18H22ClN3O4S
Molecular Weight411.91 g/mol
Exact Mass411.10
IUPAC Name4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide
SMILESN#CCNC(=O)C1CC(S(=O)(=O)c2ccccc2Cl)CN1C1CCOCC1
InChIInChI=1S/C18H22ClN3O4S/c19-15-3-1-2-4-17(15)27(24,25)14-11-16(18(23)21-8-7-20)22(12-14)13-5-9-26-10-6-13/h1-4,13-14,16H,5-6,8-12H2,(H,21,23)
InChIKeySRJSSJAGBGASKJ-UHFFFAOYSA-N
XLogP1.38
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
CID 59543606
(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-(oxetan-3-yl)pyrrolidine-2-carboxylic acid
CID 142763114
1-benzoyl-4-[(2-chlorophenyl)methylsulfonyl]-N-(cyanomethyl)pyrrolidine-2-carboxamide
CID 90894543
trans-(1S,3S)-3-(2-chloro-4-fluorophenyl)sulfonyl-N-(cyanomethyl)cyclopentane-1-carboxamide
CID 59619297
(1R,2R,4S)-4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-2-[(4-fluorophenoxy)methyl]cyclopentane-1-carboxamide
CID 59619469
methyl (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 46947221
(2S,4S)-N-(cyanomethyl)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 57335772
trans-(1S,3S)-3-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(cyanomethyl)cyclopentane-1-carboxamide
CID 87204752
4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 91423276
[4-[2-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidin-1-yl] ethyl carbonate
CID 121281480
tert-butyl 4-(2-chlorophenyl)sulfonyl-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxylate
CID 77303344
3-[[(1R,3S)-3-(2-chlorophenyl)sulfonylcyclopentyl]methoxy]-1H-pyridazin-6-one;cyanomethylcarbamic acid
CID 90105465

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide (CID 75246480) is 4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide is N#CCNC(=O)C1CC(S(=O)(=O)c2ccccc2Cl)CN1C1CCOCC1.
What is the InChIKey of 4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is SRJSSJAGBGASKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O4S/c19-15-3-1-2-4-17(15)27(24,25)14-11-16(18(23)21-8-7-20)22(12-14)13-5-9-26-10-6-13/h1-4,13-14,16H,5-6,8-12H2,(H,21,23).
What are the key properties of 4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide?
4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 411.91 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)sulfonyl-N-(cyanomethyl)-1-(oxan-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 75246480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).