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

C28H26ClN3O4S2 — CID 11376511

IUPAC6-chloro-N-[(1R,2S)-2-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CCCC[C@H]2NC(=O)c2cc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C28H26ClN3O4S2/c29-19-12-9-18-15-25(37-24(18)16-19)28(34)32-23-7-3-1-6-22(23)27(33)31-20-13-10-17(11-14-20)21-5-2-4-8-26(21)38(30,35)36/h2,4-5,8-16,22-23H,1,3,6-7H2,(H,31,33)(H,32,34)(H2,30,35,36)/t22-,23+/m0/s1
InChIKeyHKIBMKKISSNJFC-XZOQPEGZSA-N
MW568.12 g/mol
LogP5.80
Rot. Bonds6

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

6-chloro-N-[(1R,2S)-2-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 11376511) has the molecular formula C28H26ClN3O4S2 and a molecular weight of 568.12 g/mol. Its IUPAC name is 6-chloro-N-[(1R,2S)-2-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(1R,2S)-2-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID11376511
Molecular FormulaC28H26ClN3O4S2
Molecular Weight568.12 g/mol
Exact Mass567.11
IUPAC Name6-chloro-N-[(1R,2S)-2-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CCCC[C@H]2NC(=O)c2cc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C28H26ClN3O4S2/c29-19-12-9-18-15-25(37-24(18)16-19)28(34)32-23-7-3-1-6-22(23)27(33)31-20-13-10-17(11-14-20)21-5-2-4-8-26(21)38(30,35)36/h2,4-5,8-16,22-23H,1,3,6-7H2,(H,31,33)(H,32,34)(H2,30,35,36)/t22-,23+/m0/s1
InChIKeyHKIBMKKISSNJFC-XZOQPEGZSA-N
XLogP5.80
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.12
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-chloro-N-[(1R,2S)-2-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

2-chloro-N-[(1R,2S)-2-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]cyclopentyl]quinoline-6-carboxamide
CID 11478383
6-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclohexyl]-1-benzothiophene-2-carboxamide
CID 11306712
N-[2-(aminomethyl)cyclohexyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 119609795
(2R)-2-N-[(2-chlorophenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexane-1,2-dicarboxamide
CID 142837085
6-fluoro-N-[2-(hydroxymethyl)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 103860288
N-[2-(chloromethyl)cyclohexyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 106366646
6-chloro-N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.1]heptan-3-yl]-1-benzothiophene-2-carboxamide
CID 139541468
1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 21026059
6-chloro-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 134286552
N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexanecarboxamide
CID 142837148
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-chloro-1-benzothiophene-2-carboxamide
CID 75465352
trans-(1R,2R)-2-N-[(4-methylphenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 10413839

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(1R,2S)-2-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-chloro-N-[(1R,2S)-2-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide (CID 11376511) is 6-chloro-N-[(1R,2S)-2-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[(1R,2S)-2-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-chloro-N-[(1R,2S)-2-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide is NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CCCC[C@H]2NC(=O)c2cc3ccc(Cl)cc3s2)cc1.
What is the InChIKey of 6-chloro-N-[(1R,2S)-2-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is HKIBMKKISSNJFC-XZOQPEGZSA-N. The full InChI is InChI=1S/C28H26ClN3O4S2/c29-19-12-9-18-15-25(37-24(18)16-19)28(34)32-23-7-3-1-6-22(23)27(33)31-20-13-10-17(11-14-20)21-5-2-4-8-26(21)38(30,35)36/h2,4-5,8-16,22-23H,1,3,6-7H2,(H,31,33)(H,32,34)(H2,30,35,36)/t22-,23+/m0/s1.
What are the key properties of 6-chloro-N-[(1R,2S)-2-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide?
6-chloro-N-[(1R,2S)-2-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 568.12 g/mol, XLogP of 5.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(1R,2S)-2-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11376511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).