4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide

C21H33N3O4S — CID 3236166

IUPAC4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCC(C)C)CC2)cc1
InChIInChI=1S/C21H33N3O4S/c1-15(2)12-13-22-21(26)18-6-4-17(5-7-18)14-23-29(27,28)20-10-8-19(9-11-20)24-16(3)25/h8-11,15,17-18,23H,4-7,12-14H2,1-3H3,(H,22,26)(H,24,25)
InChIKeyVXAVTGYJHWGNRT-UHFFFAOYSA-N
MW423.58 g/mol
LogP2.89
Rot. Bonds9

About 4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide

4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide (PubChem CID 3236166) has the molecular formula C21H33N3O4S and a molecular weight of 423.58 g/mol. Its IUPAC name is 4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide
PubChem CID3236166
Molecular FormulaC21H33N3O4S
Molecular Weight423.58 g/mol
Exact Mass423.22
IUPAC Name4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCC(C)C)CC2)cc1
InChIInChI=1S/C21H33N3O4S/c1-15(2)12-13-22-21(26)18-6-4-17(5-7-18)14-23-29(27,28)20-10-8-19(9-11-20)24-16(3)25/h8-11,15,17-18,23H,4-7,12-14H2,1-3H3,(H,22,26)(H,24,25)
InChIKeyVXAVTGYJHWGNRT-UHFFFAOYSA-N
XLogP2.89
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-N-(4-sulfamoylphenyl)acetamide
CID 729977
N-(4-{[2-(4-sulfamoylphenyl)ethyl]sulfamoyl}phenyl)acetamide
CID 1977749
N-(4-sulfamoylphenyl)hexanamide
CID 245904
N-(4-{[(3-phenylpropyl)amino]sulfonyl}phenyl)acetamide
CID 2164921
N-{5-[(dimethylamino)sulfonyl]-2-methylphenyl}-3-phenylpropanamide
CID 2812928
N-(4-(((1-Methylethyl)(phenylmethyl)amino)sulfonyl)phenyl)acetamide
CID 669165
4-(Valproylamido)Benzenesulfonamide
CID 10266719
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(4-sulfamoylphenyl)acetamide
CID 2388085
N-(4-Sulfamoylphenyl)-2-[(3s,5s,7s)-Tricyclo[3.3.1.1~3,7~]dec-1-Yl]acetamide
CID 3440976
(2s)-2-Tert-Butyl-N-(4-Sulfamoylphenyl)pentanamide
CID 53308637
bicyclo[2.2.1]hept-5-en-2-yl-N-{4-[(dimethylamino)sulfonyl]phenyl}carboxamide
CID 3485855
5-oxo-1-phenyl-N-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide
CID 17080567

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide (CID 3236166) is 4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide is CC(=O)Nc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCC(C)C)CC2)cc1.
What is the InChIKey of 4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide?
The InChIKey is VXAVTGYJHWGNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4S/c1-15(2)12-13-22-21(26)18-6-4-17(5-7-18)14-23-29(27,28)20-10-8-19(9-11-20)24-16(3)25/h8-11,15,17-18,23H,4-7,12-14H2,1-3H3,(H,22,26)(H,24,25).
What are the key properties of 4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide?
4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide has a molecular weight of 423.58 g/mol, XLogP of 2.89, 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-(3-methylbutyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 3236166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).