N-[4-(4-chloroanilino)-4-oxobutyl]-3-[methyl(propan-2-yl)sulfamoyl]benzamide

C21H26ClN3O4S — CID 55862340

IUPACN-[4-(4-chloroanilino)-4-oxobutyl]-3-[methyl(propan-2-yl)sulfamoyl]benzamide
SMILESCC(C)N(C)S(=O)(=O)c1cccc(C(=O)NCCCC(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C21H26ClN3O4S/c1-15(2)25(3)30(28,29)19-7-4-6-16(14-19)21(27)23-13-5-8-20(26)24-18-11-9-17(22)10-12-18/h4,6-7,9-12,14-15H,5,8,13H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyZNAFTTHCJZUCJU-UHFFFAOYSA-N
MW451.98 g/mol
LogP3.52
Rot. Bonds9

About N-[4-(4-chloroanilino)-4-oxobutyl]-3-[methyl(propan-2-yl)sulfamoyl]benzamide

N-[4-(4-chloroanilino)-4-oxobutyl]-3-[methyl(propan-2-yl)sulfamoyl]benzamide (PubChem CID 55862340) has the molecular formula C21H26ClN3O4S and a molecular weight of 451.98 g/mol. Its IUPAC name is N-[4-(4-chloroanilino)-4-oxobutyl]-3-[methyl(propan-2-yl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[4-(4-chloroanilino)-4-oxobutyl]-3-[methyl(propan-2-yl)sulfamoyl]benzamide
PubChem CID55862340
Molecular FormulaC21H26ClN3O4S
Molecular Weight451.98 g/mol
Exact Mass451.13
IUPAC NameN-[4-(4-chloroanilino)-4-oxobutyl]-3-[methyl(propan-2-yl)sulfamoyl]benzamide
SMILESCC(C)N(C)S(=O)(=O)c1cccc(C(=O)NCCCC(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C21H26ClN3O4S/c1-15(2)25(3)30(28,29)19-7-4-6-16(14-19)21(27)23-13-5-8-20(26)24-18-11-9-17(22)10-12-18/h4,6-7,9-12,14-15H,5,8,13H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyZNAFTTHCJZUCJU-UHFFFAOYSA-N
XLogP3.52
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-chloroanilino)-4-oxobutyl]-3-(prop-2-enylsulfamoyl)benzamide
CID 55862592
N-(2-aminoethyl)-3-[methyl(propan-2-yl)sulfamoyl]benzamide;hydrochloride
CID 119383832
3-[methyl(propan-2-yl)sulfamoyl]-N-propylbenzamide
CID 30878906
3-[methyl(propan-2-yl)sulfamoyl]-N-(2-phenylethyl)benzamide
CID 26913083
N-[3-(4-methylpiperidin-1-yl)propyl]-3-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 35415769
N-(3-cyclohexyloxypropyl)-3-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 31719960
N-(4-chlorophenyl)-4-[[(2S)-2-methylsulfonylpropanoyl]amino]butanamide
CID 94825681
N-[4-(4-chloroanilino)-4-oxobutyl]-3,5-bis(trifluoromethyl)benzamide
CID 46225306
3-[methyl-[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]-N-(3-methylsulfanylpropyl)benzamide
CID 72885370
N-(3,5-dimethylphenyl)-3-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 26696266
N-(2-amino-2-ethylbutyl)-3-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 119641846
N-[4-(difluoromethylsulfanyl)phenyl]-3-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 26499284

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloroanilino)-4-oxobutyl]-3-[methyl(propan-2-yl)sulfamoyl]benzamide?
The IUPAC name of N-[4-(4-chloroanilino)-4-oxobutyl]-3-[methyl(propan-2-yl)sulfamoyl]benzamide (CID 55862340) is N-[4-(4-chloroanilino)-4-oxobutyl]-3-[methyl(propan-2-yl)sulfamoyl]benzamide.
What is the SMILES notation for N-[4-(4-chloroanilino)-4-oxobutyl]-3-[methyl(propan-2-yl)sulfamoyl]benzamide?
The canonical SMILES for N-[4-(4-chloroanilino)-4-oxobutyl]-3-[methyl(propan-2-yl)sulfamoyl]benzamide is CC(C)N(C)S(=O)(=O)c1cccc(C(=O)NCCCC(=O)Nc2ccc(Cl)cc2)c1.
What is the InChIKey of N-[4-(4-chloroanilino)-4-oxobutyl]-3-[methyl(propan-2-yl)sulfamoyl]benzamide?
The InChIKey is ZNAFTTHCJZUCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O4S/c1-15(2)25(3)30(28,29)19-7-4-6-16(14-19)21(27)23-13-5-8-20(26)24-18-11-9-17(22)10-12-18/h4,6-7,9-12,14-15H,5,8,13H2,1-3H3,(H,23,27)(H,24,26).
What are the key properties of N-[4-(4-chloroanilino)-4-oxobutyl]-3-[methyl(propan-2-yl)sulfamoyl]benzamide?
N-[4-(4-chloroanilino)-4-oxobutyl]-3-[methyl(propan-2-yl)sulfamoyl]benzamide has a molecular weight of 451.98 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloroanilino)-4-oxobutyl]-3-[methyl(propan-2-yl)sulfamoyl]benzamide is sourced from PubChem (CID 55862340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).