N-[2-(cyclohexen-1-yl)ethyl]-3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzamide

C24H30N2O3S — CID 2234057

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzamide
SMILESCc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCC3=CCCCC3)ccc2C)c1
InChIInChI=1S/C24H30N2O3S/c1-17-9-10-18(2)22(15-17)26-30(28,29)23-16-21(12-11-19(23)3)24(27)25-14-13-20-7-5-4-6-8-20/h7,9-12,15-16,26H,4-6,8,13-14H2,1-3H3,(H,25,27)
InChIKeyOTDMQYKIKSBIRR-UHFFFAOYSA-N
MW426.58 g/mol
LogP5.03
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzamide

N-[2-(cyclohexen-1-yl)ethyl]-3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzamide (PubChem CID 2234057) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzamide
PubChem CID2234057
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzamide
SMILESCc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCC3=CCCCC3)ccc2C)c1
InChIInChI=1S/C24H30N2O3S/c1-17-9-10-18(2)22(15-17)26-30(28,29)23-16-21(12-11-19(23)3)24(27)25-14-13-20-7-5-4-6-8-20/h7,9-12,15-16,26H,4-6,8,13-14H2,1-3H3,(H,25,27)
InChIKeyOTDMQYKIKSBIRR-UHFFFAOYSA-N
XLogP5.03
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.58
LogP ≤ 55.03
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 N-[2-(cyclohexen-1-yl)ethyl]-3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzamide (CID 2234057) is N-[2-(cyclohexen-1-yl)ethyl]-3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzamide is Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCC3=CCCCC3)ccc2C)c1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzamide?
The InChIKey is OTDMQYKIKSBIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-17-9-10-18(2)22(15-17)26-30(28,29)23-16-21(12-11-19(23)3)24(27)25-14-13-20-7-5-4-6-8-20/h7,9-12,15-16,26H,4-6,8,13-14H2,1-3H3,(H,25,27).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzamide?
N-[2-(cyclohexen-1-yl)ethyl]-3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzamide has a molecular weight of 426.58 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzamide is sourced from PubChem (CID 2234057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).