(2S,4R)-4-(4-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

C15H16ClN3OS — CID 86692780

IUPAC(2S,4R)-4-(4-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](Sc3ccc(Cl)cc3)CN2)CC1
InChIInChI=1S/C15H16ClN3OS/c16-10-1-3-11(4-2-10)21-12-7-13(18-8-12)14(20)19-15(9-17)5-6-15/h1-4,12-13,18H,5-8H2,(H,19,20)/t12-,13+/m1/s1
InChIKeySGMGXCBDDIMXPI-OLZOCXBDSA-N
MW321.83 g/mol
LogP2.33
Rot. Bonds4

About (2S,4R)-4-(4-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

(2S,4R)-4-(4-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (PubChem CID 86692780) has the molecular formula C15H16ClN3OS and a molecular weight of 321.83 g/mol. Its IUPAC name is (2S,4R)-4-(4-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(4-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
PubChem CID86692780
Molecular FormulaC15H16ClN3OS
Molecular Weight321.83 g/mol
Exact Mass321.07
IUPAC Name(2S,4R)-4-(4-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](Sc3ccc(Cl)cc3)CN2)CC1
InChIInChI=1S/C15H16ClN3OS/c16-10-1-3-11(4-2-10)21-12-7-13(18-8-12)14(20)19-15(9-17)5-6-15/h1-4,12-13,18H,5-8H2,(H,19,20)/t12-,13+/m1/s1
InChIKeySGMGXCBDDIMXPI-OLZOCXBDSA-N
XLogP2.33
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 142725121
3-[4-[2-[(2S,4R)-4-(4-chlorophenyl)sulfanyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidin-1-yl]propanoic acid
CID 121281862
(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2,6-dichlorophenyl)sulfanylpyrrolidine-1-carboxylic acid
CID 141278720
N-(1-cyanocyclopropyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 140614976
(4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 66771156
(2S,4R)-N-(1-cyanocyclopropyl)-4-methylsulfonylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 66771348
2-(4-chlorophenyl)-N-(1-cyanocyclopentyl)acetamide
CID 60659352
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821280
(3S)-8-chloro-N-(1-cyanocyclopropyl)-19-iodo-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide
CID 71656755
18-chloro-N-(1-cyanocyclopropyl)-5-oxo-11,16-dioxa-4-azatricyclo[15.2.2.16,10]docosa-1(19),6(22),7,9,13,17,20-heptaene-3-carboxamide
CID 78140360
4-[4-bromo-2-(1,1-difluoroprop-2-enyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 91562933
3-(4-chlorophenyl)-N-(1-cyanocyclopentyl)propanamide
CID 78830459

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(4-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(4-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (CID 86692780) is (2S,4R)-4-(4-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(4-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(4-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](Sc3ccc(Cl)cc3)CN2)CC1.
What is the InChIKey of (2S,4R)-4-(4-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The InChIKey is SGMGXCBDDIMXPI-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H16ClN3OS/c16-10-1-3-11(4-2-10)21-12-7-13(18-8-12)14(20)19-15(9-17)5-6-15/h1-4,12-13,18H,5-8H2,(H,19,20)/t12-,13+/m1/s1.
What are the key properties of (2S,4R)-4-(4-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-(4-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide has a molecular weight of 321.83 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(4-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 86692780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).