(1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(4-methylphenyl)methoxy]cyclopentane-1-carboxamide

C24H25ClN2O4S — CID 59619352

IUPAC(1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(4-methylphenyl)methoxy]cyclopentane-1-carboxamide
SMILESCc1ccc(CO[C@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)C[C@@H]2C(=O)NC2(C#N)CC2)cc1
InChIInChI=1S/C24H25ClN2O4S/c1-16-6-8-17(9-7-16)14-31-21-13-18(32(29,30)22-5-3-2-4-20(22)25)12-19(21)23(28)27-24(15-26)10-11-24/h2-9,18-19,21H,10-14H2,1H3,(H,27,28)/t18-,19-,21-/m0/s1
InChIKeyVGUVNHIHRBCFNH-ZJOUEHCJSA-N
MW472.99 g/mol
LogP3.96
Rot. Bonds7

About (1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(4-methylphenyl)methoxy]cyclopentane-1-carboxamide

(1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(4-methylphenyl)methoxy]cyclopentane-1-carboxamide (PubChem CID 59619352) has the molecular formula C24H25ClN2O4S and a molecular weight of 472.99 g/mol. Its IUPAC name is (1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(4-methylphenyl)methoxy]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(4-methylphenyl)methoxy]cyclopentane-1-carboxamide
PubChem CID59619352
Molecular FormulaC24H25ClN2O4S
Molecular Weight472.99 g/mol
Exact Mass472.12
IUPAC Name(1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(4-methylphenyl)methoxy]cyclopentane-1-carboxamide
SMILESCc1ccc(CO[C@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)C[C@@H]2C(=O)NC2(C#N)CC2)cc1
InChIInChI=1S/C24H25ClN2O4S/c1-16-6-8-17(9-7-16)14-31-21-13-18(32(29,30)22-5-3-2-4-20(22)25)12-19(21)23(28)27-24(15-26)10-11-24/h2-9,18-19,21H,10-14H2,1H3,(H,27,28)/t18-,19-,21-/m0/s1
InChIKeyVGUVNHIHRBCFNH-ZJOUEHCJSA-N
XLogP3.96
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.99
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(4-methylphenyl)methoxy]cyclopentane-1-carboxamide?
The IUPAC name of (1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(4-methylphenyl)methoxy]cyclopentane-1-carboxamide (CID 59619352) is (1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(4-methylphenyl)methoxy]cyclopentane-1-carboxamide.
What is the SMILES notation for (1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(4-methylphenyl)methoxy]cyclopentane-1-carboxamide?
The canonical SMILES for (1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(4-methylphenyl)methoxy]cyclopentane-1-carboxamide is Cc1ccc(CO[C@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)C[C@@H]2C(=O)NC2(C#N)CC2)cc1.
What is the InChIKey of (1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(4-methylphenyl)methoxy]cyclopentane-1-carboxamide?
The InChIKey is VGUVNHIHRBCFNH-ZJOUEHCJSA-N. The full InChI is InChI=1S/C24H25ClN2O4S/c1-16-6-8-17(9-7-16)14-31-21-13-18(32(29,30)22-5-3-2-4-20(22)25)12-19(21)23(28)27-24(15-26)10-11-24/h2-9,18-19,21H,10-14H2,1H3,(H,27,28)/t18-,19-,21-/m0/s1.
What are the key properties of (1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(4-methylphenyl)methoxy]cyclopentane-1-carboxamide?
(1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(4-methylphenyl)methoxy]cyclopentane-1-carboxamide has a molecular weight of 472.99 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-2-[(4-methylphenyl)methoxy]cyclopentane-1-carboxamide is sourced from PubChem (CID 59619352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).