(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

C24H22Cl2N4O4S — CID 73296293

IUPAC(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(Cl)cn3)CC2)CC1
InChIInChI=1S/C24H22Cl2N4O4S/c25-15-5-6-20(28-12-15)24(9-10-24)22(32)30-13-16(35(33,34)19-4-2-1-3-17(19)26)11-18(30)21(31)29-23(14-27)7-8-23/h1-6,12,16,18H,7-11,13H2,(H,29,31)/t16-,18+/m1/s1
InChIKeyAJGQRLLAZUYHKK-AEFFLSMTSA-N
MW533.44 g/mol
LogP3.04
Rot. Bonds6

About (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (PubChem CID 73296293) has the molecular formula C24H22Cl2N4O4S and a molecular weight of 533.44 g/mol. Its IUPAC name is (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
PubChem CID73296293
Molecular FormulaC24H22Cl2N4O4S
Molecular Weight533.44 g/mol
Exact Mass532.07
IUPAC Name(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(Cl)cn3)CC2)CC1
InChIInChI=1S/C24H22Cl2N4O4S/c25-15-5-6-20(28-12-15)24(9-10-24)22(32)30-13-16(35(33,34)19-4-2-1-3-17(19)26)11-18(30)21(31)29-23(14-27)7-8-23/h1-6,12,16,18H,7-11,13H2,(H,29,31)/t16-,18+/m1/s1
InChIKeyAJGQRLLAZUYHKK-AEFFLSMTSA-N
XLogP3.04
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (CID 73296293) is (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(Cl)cn3)CC2)CC1.
What is the InChIKey of (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The InChIKey is AJGQRLLAZUYHKK-AEFFLSMTSA-N. The full InChI is InChI=1S/C24H22Cl2N4O4S/c25-15-5-6-20(28-12-15)24(9-10-24)22(32)30-13-16(35(33,34)19-4-2-1-3-17(19)26)11-18(30)21(31)29-23(14-27)7-8-23/h1-6,12,16,18H,7-11,13H2,(H,29,31)/t16-,18+/m1/s1.
What are the key properties of (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide has a molecular weight of 533.44 g/mol, XLogP of 3.04, 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-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 73296293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).