4-[[(4-chlorophenyl)sulfonylamino]methyl]-N-[3-(diethylamino)propyl]cyclohexane-1-carboxamide

C21H34ClN3O3S — CID 5323383

IUPAC4-[[(4-chlorophenyl)sulfonylamino]methyl]-N-[3-(diethylamino)propyl]cyclohexane-1-carboxamide
SMILESCCN(CC)CCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H34ClN3O3S/c1-3-25(4-2)15-5-14-23-21(26)18-8-6-17(7-9-18)16-24-29(27,28)20-12-10-19(22)11-13-20/h10-13,17-18,24H,3-9,14-16H2,1-2H3,(H,23,26)
InChIKeyYSVZAGBIFSWTAJ-UHFFFAOYSA-N
MW444.04 g/mol
LogP3.27
Rot. Bonds11

About 4-[[(4-chlorophenyl)sulfonylamino]methyl]-N-[3-(diethylamino)propyl]cyclohexane-1-carboxamide

4-[[(4-chlorophenyl)sulfonylamino]methyl]-N-[3-(diethylamino)propyl]cyclohexane-1-carboxamide (PubChem CID 5323383) has the molecular formula C21H34ClN3O3S and a molecular weight of 444.04 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)sulfonylamino]methyl]-N-[3-(diethylamino)propyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[(4-chlorophenyl)sulfonylamino]methyl]-N-[3-(diethylamino)propyl]cyclohexane-1-carboxamide
PubChem CID5323383
Molecular FormulaC21H34ClN3O3S
Molecular Weight444.04 g/mol
Exact Mass443.20
IUPAC Name4-[[(4-chlorophenyl)sulfonylamino]methyl]-N-[3-(diethylamino)propyl]cyclohexane-1-carboxamide
SMILESCCN(CC)CCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H34ClN3O3S/c1-3-25(4-2)15-5-14-23-21(26)18-8-6-17(7-9-18)16-24-29(27,28)20-12-10-19(22)11-13-20/h10-13,17-18,24H,3-9,14-16H2,1-2H3,(H,23,26)
InChIKeyYSVZAGBIFSWTAJ-UHFFFAOYSA-N
XLogP3.27
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.04
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[(4-chlorophenyl)sulfonylamino]methyl]-N-[3-(diethylamino)propyl]cyclohexane-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-chlorophenyl)sulfonylamino]methyl]-N-[3-(diethylamino)propyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[[(4-chlorophenyl)sulfonylamino]methyl]-N-[3-(diethylamino)propyl]cyclohexane-1-carboxamide (CID 5323383) is 4-[[(4-chlorophenyl)sulfonylamino]methyl]-N-[3-(diethylamino)propyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[(4-chlorophenyl)sulfonylamino]methyl]-N-[3-(diethylamino)propyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[(4-chlorophenyl)sulfonylamino]methyl]-N-[3-(diethylamino)propyl]cyclohexane-1-carboxamide is CCN(CC)CCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[[(4-chlorophenyl)sulfonylamino]methyl]-N-[3-(diethylamino)propyl]cyclohexane-1-carboxamide?
The InChIKey is YSVZAGBIFSWTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34ClN3O3S/c1-3-25(4-2)15-5-14-23-21(26)18-8-6-17(7-9-18)16-24-29(27,28)20-12-10-19(22)11-13-20/h10-13,17-18,24H,3-9,14-16H2,1-2H3,(H,23,26).
What are the key properties of 4-[[(4-chlorophenyl)sulfonylamino]methyl]-N-[3-(diethylamino)propyl]cyclohexane-1-carboxamide?
4-[[(4-chlorophenyl)sulfonylamino]methyl]-N-[3-(diethylamino)propyl]cyclohexane-1-carboxamide has a molecular weight of 444.04 g/mol, XLogP of 3.27, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-chlorophenyl)sulfonylamino]methyl]-N-[3-(diethylamino)propyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 5323383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).