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

C25H24Cl2N4O5S — CID 73296137

IUPAC(2S,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(c4ccc(Cl)cn4)CC3)C2)c(Cl)c1
InChIInChI=1S/C25H24Cl2N4O5S/c1-36-16-3-4-20(18(27)10-16)37(34,35)17-11-19(22(32)30-24(14-28)6-7-24)31(13-17)23(33)25(8-9-25)21-5-2-15(26)12-29-21/h2-5,10,12,17,19H,6-9,11,13H2,1H3,(H,30,32)/t17-,19+/m1/s1
InChIKeyBABQKRHMVVUNBI-MJGOQNOKSA-N
MW563.46 g/mol
LogP3.04
Rot. Bonds7

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

(2S,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (PubChem CID 73296137) has the molecular formula C25H24Cl2N4O5S and a molecular weight of 563.46 g/mol. Its IUPAC name is (2S,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
PubChem CID73296137
Molecular FormulaC25H24Cl2N4O5S
Molecular Weight563.46 g/mol
Exact Mass562.08
IUPAC Name(2S,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(c4ccc(Cl)cn4)CC3)C2)c(Cl)c1
InChIInChI=1S/C25H24Cl2N4O5S/c1-36-16-3-4-20(18(27)10-16)37(34,35)17-11-19(22(32)30-24(14-28)6-7-24)31(13-17)23(33)25(8-9-25)21-5-2-15(26)12-29-21/h2-5,10,12,17,19H,6-9,11,13H2,1H3,(H,30,32)/t17-,19+/m1/s1
InChIKeyBABQKRHMVVUNBI-MJGOQNOKSA-N
XLogP3.04
TPSA129.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (CID 73296137) is (2S,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is COc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(c4ccc(Cl)cn4)CC3)C2)c(Cl)c1.
What is the InChIKey of (2S,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The InChIKey is BABQKRHMVVUNBI-MJGOQNOKSA-N. The full InChI is InChI=1S/C25H24Cl2N4O5S/c1-36-16-3-4-20(18(27)10-16)37(34,35)17-11-19(22(32)30-24(14-28)6-7-24)31(13-17)23(33)25(8-9-25)21-5-2-15(26)12-29-21/h2-5,10,12,17,19H,6-9,11,13H2,1H3,(H,30,32)/t17-,19+/m1/s1.
What are the key properties of (2S,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide has a molecular weight of 563.46 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-1-[1-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 73296137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).