4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-butylcyclohexane-1-carboxamide

C20H31N3O4S — CID 5323379

IUPAC4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-butylcyclohexane-1-carboxamide
SMILESCCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(NC(C)=O)cc2)CC1
InChIInChI=1S/C20H31N3O4S/c1-3-4-13-21-20(25)17-7-5-16(6-8-17)14-22-28(26,27)19-11-9-18(10-12-19)23-15(2)24/h9-12,16-17,22H,3-8,13-14H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyMZRYCLGJJHTNDL-UHFFFAOYSA-N
MW409.55 g/mol
LogP2.65
Rot. Bonds9

About 4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-butylcyclohexane-1-carboxamide

4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-butylcyclohexane-1-carboxamide (PubChem CID 5323379) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is 4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-butylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-butylcyclohexane-1-carboxamide
PubChem CID5323379
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC Name4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-butylcyclohexane-1-carboxamide
SMILESCCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(NC(C)=O)cc2)CC1
InChIInChI=1S/C20H31N3O4S/c1-3-4-13-21-20(25)17-7-5-16(6-8-17)14-22-28(26,27)19-11-9-18(10-12-19)23-15(2)24/h9-12,16-17,22H,3-8,13-14H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyMZRYCLGJJHTNDL-UHFFFAOYSA-N
XLogP2.65
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-butylcyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-butylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-butylcyclohexane-1-carboxamide (CID 5323379) is 4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-butylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-butylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-butylcyclohexane-1-carboxamide is CCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(NC(C)=O)cc2)CC1.
What is the InChIKey of 4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-butylcyclohexane-1-carboxamide?
The InChIKey is MZRYCLGJJHTNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-3-4-13-21-20(25)17-7-5-16(6-8-17)14-22-28(26,27)19-11-9-18(10-12-19)23-15(2)24/h9-12,16-17,22H,3-8,13-14H2,1-2H3,(H,21,25)(H,23,24).
What are the key properties of 4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-butylcyclohexane-1-carboxamide?
4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-butylcyclohexane-1-carboxamide has a molecular weight of 409.55 g/mol, XLogP of 2.65, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-butylcyclohexane-1-carboxamide is sourced from PubChem (CID 5323379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).