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

C22H25ClN2O3S — CID 1263381

IUPAC4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-[(2-methylphenyl)sulfamoyl]benzamide
SMILESCc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCC2=CCCCC2)ccc1Cl
InChIInChI=1S/C22H25ClN2O3S/c1-16-7-5-6-10-20(16)25-29(27,28)21-15-18(11-12-19(21)23)22(26)24-14-13-17-8-3-2-4-9-17/h5-8,10-12,15,25H,2-4,9,13-14H2,1H3,(H,24,26)
InChIKeyFPBUXBXYKIYKGQ-UHFFFAOYSA-N
MW432.97 g/mol
LogP5.07
Rot. Bonds7

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

4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-[(2-methylphenyl)sulfamoyl]benzamide (PubChem CID 1263381) 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-[(2-methylphenyl)sulfamoyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-[(2-methylphenyl)sulfamoyl]benzamide
PubChem CID1263381
Molecular FormulaC22H25ClN2O3S
Molecular Weight432.97 g/mol
Exact Mass432.13
IUPAC Name4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-[(2-methylphenyl)sulfamoyl]benzamide
SMILESCc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCC2=CCCCC2)ccc1Cl
InChIInChI=1S/C22H25ClN2O3S/c1-16-7-5-6-10-20(16)25-29(27,28)21-15-18(11-12-19(21)23)22(26)24-14-13-17-8-3-2-4-9-17/h5-8,10-12,15,25H,2-4,9,13-14H2,1H3,(H,24,26)
InChIKeyFPBUXBXYKIYKGQ-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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-[(2-methylphenyl)sulfamoyl]benzamide?
The IUPAC name of 4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-[(2-methylphenyl)sulfamoyl]benzamide (CID 1263381) is 4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-[(2-methylphenyl)sulfamoyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-[(2-methylphenyl)sulfamoyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-[(2-methylphenyl)sulfamoyl]benzamide is Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCC2=CCCCC2)ccc1Cl.
What is the InChIKey of 4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-[(2-methylphenyl)sulfamoyl]benzamide?
The InChIKey is FPBUXBXYKIYKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3S/c1-16-7-5-6-10-20(16)25-29(27,28)21-15-18(11-12-19(21)23)22(26)24-14-13-17-8-3-2-4-9-17/h5-8,10-12,15,25H,2-4,9,13-14H2,1H3,(H,24,26).
What are the key properties of 4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-[(2-methylphenyl)sulfamoyl]benzamide?
4-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-[(2-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-[(2-methylphenyl)sulfamoyl]benzamide is sourced from PubChem (CID 1263381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).