2-chloro-N-[(1R,2S)-2-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]cyclopentyl]quinoline-6-carboxamide

C28H25ClN4O4S — CID 11478383

IUPAC2-chloro-N-[(1R,2S)-2-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]cyclopentyl]quinoline-6-carboxamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CCC[C@H]2NC(=O)c2ccc3nc(Cl)ccc3c2)cc1
InChIInChI=1S/C28H25ClN4O4S/c29-26-15-11-18-16-19(10-14-23(18)32-26)27(34)33-24-6-3-5-22(24)28(35)31-20-12-8-17(9-13-20)21-4-1-2-7-25(21)38(30,36)37/h1-2,4,7-16,22,24H,3,5-6H2,(H,31,35)(H,33,34)(H2,30,36,37)/t22-,24+/m0/s1
InChIKeyVQGIFGMHBWGMSM-LADGPHEKSA-N
MW549.05 g/mol
LogP4.74
Rot. Bonds6

About 2-chloro-N-[(1R,2S)-2-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]cyclopentyl]quinoline-6-carboxamide

2-chloro-N-[(1R,2S)-2-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]cyclopentyl]quinoline-6-carboxamide (PubChem CID 11478383) has the molecular formula C28H25ClN4O4S and a molecular weight of 549.05 g/mol. Its IUPAC name is 2-chloro-N-[(1R,2S)-2-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]cyclopentyl]quinoline-6-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(1R,2S)-2-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]cyclopentyl]quinoline-6-carboxamide
PubChem CID11478383
Molecular FormulaC28H25ClN4O4S
Molecular Weight549.05 g/mol
Exact Mass548.13
IUPAC Name2-chloro-N-[(1R,2S)-2-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]cyclopentyl]quinoline-6-carboxamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CCC[C@H]2NC(=O)c2ccc3nc(Cl)ccc3c2)cc1
InChIInChI=1S/C28H25ClN4O4S/c29-26-15-11-18-16-19(10-14-23(18)32-26)27(34)33-24-6-3-5-22(24)28(35)31-20-12-8-17(9-13-20)21-4-1-2-7-25(21)38(30,36)37/h1-2,4,7-16,22,24H,3,5-6H2,(H,31,35)(H,33,34)(H2,30,36,37)/t22-,24+/m0/s1
InChIKeyVQGIFGMHBWGMSM-LADGPHEKSA-N
XLogP4.74
TPSA131.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.05
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R,2S)-2-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]cyclopentyl]quinoline-6-carboxamide?
The IUPAC name of 2-chloro-N-[(1R,2S)-2-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]cyclopentyl]quinoline-6-carboxamide (CID 11478383) is 2-chloro-N-[(1R,2S)-2-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]cyclopentyl]quinoline-6-carboxamide.
What is the SMILES notation for 2-chloro-N-[(1R,2S)-2-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]cyclopentyl]quinoline-6-carboxamide?
The canonical SMILES for 2-chloro-N-[(1R,2S)-2-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]cyclopentyl]quinoline-6-carboxamide is NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CCC[C@H]2NC(=O)c2ccc3nc(Cl)ccc3c2)cc1.
What is the InChIKey of 2-chloro-N-[(1R,2S)-2-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]cyclopentyl]quinoline-6-carboxamide?
The InChIKey is VQGIFGMHBWGMSM-LADGPHEKSA-N. The full InChI is InChI=1S/C28H25ClN4O4S/c29-26-15-11-18-16-19(10-14-23(18)32-26)27(34)33-24-6-3-5-22(24)28(35)31-20-12-8-17(9-13-20)21-4-1-2-7-25(21)38(30,36)37/h1-2,4,7-16,22,24H,3,5-6H2,(H,31,35)(H,33,34)(H2,30,36,37)/t22-,24+/m0/s1.
What are the key properties of 2-chloro-N-[(1R,2S)-2-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]cyclopentyl]quinoline-6-carboxamide?
2-chloro-N-[(1R,2S)-2-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]cyclopentyl]quinoline-6-carboxamide has a molecular weight of 549.05 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R,2S)-2-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]cyclopentyl]quinoline-6-carboxamide is sourced from PubChem (CID 11478383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).