4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide

C22H25ClN2O3S — CID 1249608

IUPAC4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide
SMILESCc1cccc(NS(=O)(=O)c2cc(C(=O)NCCC3=CCCCC3)ccc2Cl)c1
InChIInChI=1S/C22H25ClN2O3S/c1-16-6-5-9-19(14-16)25-29(27,28)21-15-18(10-11-20(21)23)22(26)24-13-12-17-7-3-2-4-8-17/h5-7,9-11,14-15,25H,2-4,8,12-13H2,1H3,(H,24,26)
InChIKeyVQNQBUQKXRCEAW-UHFFFAOYSA-N
MW432.97 g/mol
LogP5.07
Rot. Bonds7

About 4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide

4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide (PubChem CID 1249608) has the molecular formula C22H25ClN2O3S and a molecular weight of 432.97 g/mol. Its IUPAC name is 4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide
PubChem CID1249608
Molecular FormulaC22H25ClN2O3S
Molecular Weight432.97 g/mol
Exact Mass432.13
IUPAC Name4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide
SMILESCc1cccc(NS(=O)(=O)c2cc(C(=O)NCCC3=CCCCC3)ccc2Cl)c1
InChIInChI=1S/C22H25ClN2O3S/c1-16-6-5-9-19(14-16)25-29(27,28)21-15-18(10-11-20(21)23)22(26)24-13-12-17-7-3-2-4-8-17/h5-7,9-11,14-15,25H,2-4,8,12-13H2,1H3,(H,24,26)
InChIKeyVQNQBUQKXRCEAW-UHFFFAOYSA-N
XLogP5.07
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.97
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[(2,5-dimethylphenyl)sulfamoyl]-N-(2-phenylphenyl)benzamide
CID 2228302
N-butyl-4-chloro-2-(cyclohexylamino)-5-sulfamoylbenzamide
CID 12698199
2,4-Dichloro-N-phenyl-5-(1-piperidinylsulfonyl)benzamide
CID 1107106
4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 2485627
2-(benzylamino)-N-butyl-4-chloro-5-sulfamoylbenzamide
CID 126507891
N-benzyl-2-(benzylamino)-4-chloro-5-sulfamoylbenzamide
CID 126508254
2-(benzylamino)-4-chloro-N-(2-methoxyethyl)-5-sulfamoylbenzamide
CID 126508531
n-(3-Acetylphenyl)-4-chloro-3-(4-morpholinylsulfonyl)benzamide
CID 1101763
4-[(3-Chlorophenyl)sulfamoyl]-~{n}-(Phenylmethyl)-~{n}-Propyl-Benzamide
CID 126970809
N-[(2S)-1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide
CID 2127096
N-(2-chlorobenzyl)-2-[methyl(phenylsulfonyl)amino]benzamide
CID 1019165
4-chloro-3-piperidin-1-ylsulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 2531912

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide?
The IUPAC name of 4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide (CID 1249608) is 4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide is Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCC3=CCCCC3)ccc2Cl)c1.
What is the InChIKey of 4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide?
The InChIKey is VQNQBUQKXRCEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3S/c1-16-6-5-9-19(14-16)25-29(27,28)21-15-18(10-11-20(21)23)22(26)24-13-12-17-7-3-2-4-8-17/h5-7,9-11,14-15,25H,2-4,8,12-13H2,1H3,(H,24,26).
What are the key properties of 4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide?
4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide has a molecular weight of 432.97 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide is sourced from PubChem (CID 1249608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).