(2S,3S)-3-cyclohexyl-N-[4-(pyridin-2-ylsulfonylcarbamoyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride

C23H29ClN4O4S — CID 153322033

IUPAC(2S,3S)-3-cyclohexyl-N-[4-(pyridin-2-ylsulfonylcarbamoyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(NS(=O)(=O)c1ccccn1)c1ccc(NC(=O)[C@H]2NCC[C@H]2C2CCCCC2)cc1
InChIInChI=1S/C23H28N4O4S.ClH/c28-22(27-32(30,31)20-8-4-5-14-24-20)17-9-11-18(12-10-17)26-23(29)21-19(13-15-25-21)16-6-2-1-3-7-16;/h4-5,8-12,14,16,19,21,25H,1-3,6-7,13,15H2,(H,26,29)(H,27,28);1H/t19-,21-;/m0./s1
InChIKeyKKDFEYZEAFAEMP-RQBPZYBGSA-N
MW493.03 g/mol
LogP3.12
Rot. Bonds6

About (2S,3S)-3-cyclohexyl-N-[4-(pyridin-2-ylsulfonylcarbamoyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride

(2S,3S)-3-cyclohexyl-N-[4-(pyridin-2-ylsulfonylcarbamoyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 153322033) has the molecular formula C23H29ClN4O4S and a molecular weight of 493.03 g/mol. Its IUPAC name is (2S,3S)-3-cyclohexyl-N-[4-(pyridin-2-ylsulfonylcarbamoyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,3S)-3-cyclohexyl-N-[4-(pyridin-2-ylsulfonylcarbamoyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID153322033
Molecular FormulaC23H29ClN4O4S
Molecular Weight493.03 g/mol
Exact Mass492.16
IUPAC Name(2S,3S)-3-cyclohexyl-N-[4-(pyridin-2-ylsulfonylcarbamoyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(NS(=O)(=O)c1ccccn1)c1ccc(NC(=O)[C@H]2NCC[C@H]2C2CCCCC2)cc1
InChIInChI=1S/C23H28N4O4S.ClH/c28-22(27-32(30,31)20-8-4-5-14-24-20)17-9-11-18(12-10-17)26-23(29)21-19(13-15-25-21)16-6-2-1-3-7-16;/h4-5,8-12,14,16,19,21,25H,1-3,6-7,13,15H2,(H,26,29)(H,27,28);1H/t19-,21-;/m0./s1
InChIKeyKKDFEYZEAFAEMP-RQBPZYBGSA-N
XLogP3.12
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.03
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-cyclohexyl-N-[4-(pyridin-2-ylsulfonylcarbamoyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S,3S)-3-cyclohexyl-N-[4-(pyridin-2-ylsulfonylcarbamoyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride (CID 153322033) is (2S,3S)-3-cyclohexyl-N-[4-(pyridin-2-ylsulfonylcarbamoyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,3S)-3-cyclohexyl-N-[4-(pyridin-2-ylsulfonylcarbamoyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,3S)-3-cyclohexyl-N-[4-(pyridin-2-ylsulfonylcarbamoyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride is Cl.O=C(NS(=O)(=O)c1ccccn1)c1ccc(NC(=O)[C@H]2NCC[C@H]2C2CCCCC2)cc1.
What is the InChIKey of (2S,3S)-3-cyclohexyl-N-[4-(pyridin-2-ylsulfonylcarbamoyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is KKDFEYZEAFAEMP-RQBPZYBGSA-N. The full InChI is InChI=1S/C23H28N4O4S.ClH/c28-22(27-32(30,31)20-8-4-5-14-24-20)17-9-11-18(12-10-17)26-23(29)21-19(13-15-25-21)16-6-2-1-3-7-16;/h4-5,8-12,14,16,19,21,25H,1-3,6-7,13,15H2,(H,26,29)(H,27,28);1H/t19-,21-;/m0./s1.
What are the key properties of (2S,3S)-3-cyclohexyl-N-[4-(pyridin-2-ylsulfonylcarbamoyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride?
(2S,3S)-3-cyclohexyl-N-[4-(pyridin-2-ylsulfonylcarbamoyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 493.03 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-cyclohexyl-N-[4-(pyridin-2-ylsulfonylcarbamoyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 153322033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).