4-(azepan-1-ylsulfonyl)-N-[5-[(4-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]benzamide

C25H26ClN3O6S2 — CID 4659956

IUPAC4-(azepan-1-ylsulfonyl)-N-[5-[(4-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]benzamide
SMILESO=C(Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C25H26ClN3O6S2/c26-19-7-9-20(10-8-19)28-36(32,33)22-13-14-24(30)23(17-22)27-25(31)18-5-11-21(12-6-18)37(34,35)29-15-3-1-2-4-16-29/h5-14,17,28,30H,1-4,15-16H2,(H,27,31)
InChIKeyQHJHZMGPAXDRGP-UHFFFAOYSA-N
MW564.09 g/mol
LogP4.66
Rot. Bonds7

About 4-(azepan-1-ylsulfonyl)-N-[5-[(4-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]benzamide

4-(azepan-1-ylsulfonyl)-N-[5-[(4-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]benzamide (PubChem CID 4659956) has the molecular formula C25H26ClN3O6S2 and a molecular weight of 564.09 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-[5-[(4-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-[5-[(4-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]benzamide
PubChem CID4659956
Molecular FormulaC25H26ClN3O6S2
Molecular Weight564.09 g/mol
Exact Mass563.10
IUPAC Name4-(azepan-1-ylsulfonyl)-N-[5-[(4-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]benzamide
SMILESO=C(Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C25H26ClN3O6S2/c26-19-7-9-20(10-8-19)28-36(32,33)22-13-14-24(30)23(17-22)27-25(31)18-5-11-21(12-6-18)37(34,35)29-15-3-1-2-4-16-29/h5-14,17,28,30H,1-4,15-16H2,(H,27,31)
InChIKeyQHJHZMGPAXDRGP-UHFFFAOYSA-N
XLogP4.66
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.09
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-(diethylsulfamoyl)-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)benzamide
CID 3557212
N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-2,4-difluorobenzamide
CID 4129647
N-(5-chloro-2-hydroxyphenyl)-3-[(dimethylamino)sulfonyl]benzamide
CID 1262342
3-(azepan-1-ylsulfonyl)-4-chloro-N-(2-hydroxyphenyl)benzamide
CID 1087788
2-chloro-N-(2-hydroxyphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 1316792
4-(azepan-1-ylsulfonyl)-N-[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 4337954
N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 5012901
N-(2-chlorophenyl)-3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 25162618
N-[5-[(4-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-2,4-difluorobenzamide
CID 3666144
4-(azepan-1-ylsulfonyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)benzamide
CID 4843950
N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 5236593
N-(2-hydroxyphenyl)-3-[(2-hydroxyphenyl)sulfamoyl]benzamide
CID 1099210

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[5-[(4-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]benzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[5-[(4-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]benzamide (CID 4659956) is 4-(azepan-1-ylsulfonyl)-N-[5-[(4-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]benzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-[5-[(4-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]benzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-[5-[(4-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]benzamide is O=C(Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-[5-[(4-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]benzamide?
The InChIKey is QHJHZMGPAXDRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O6S2/c26-19-7-9-20(10-8-19)28-36(32,33)22-13-14-24(30)23(17-22)27-25(31)18-5-11-21(12-6-18)37(34,35)29-15-3-1-2-4-16-29/h5-14,17,28,30H,1-4,15-16H2,(H,27,31).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-[5-[(4-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]benzamide?
4-(azepan-1-ylsulfonyl)-N-[5-[(4-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]benzamide has a molecular weight of 564.09 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-[5-[(4-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]benzamide is sourced from PubChem (CID 4659956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).