N-[butylamino-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzamide

C18H22N2O2S — CID 135011515

IUPACN-[butylamino-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzamide
SMILESCCCCNS(=O)(=NC(=O)c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C18H22N2O2S/c1-3-4-14-19-23(22,17-12-10-15(2)11-13-17)20-18(21)16-8-6-5-7-9-16/h5-13H,3-4,14H2,1-2H3,(H,19,20,21,22)
InChIKeyKFSJQVCAFVGTKH-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.97
Rot. Bonds6

About N-[butylamino-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzamide

N-[butylamino-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzamide (PubChem CID 135011515) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is N-[butylamino-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzamide.

Molecular Properties

Compound NameN-[butylamino-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzamide
PubChem CID135011515
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC NameN-[butylamino-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzamide
SMILESCCCCNS(=O)(=NC(=O)c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C18H22N2O2S/c1-3-4-14-19-23(22,17-12-10-15(2)11-13-17)20-18(21)16-8-6-5-7-9-16/h5-13H,3-4,14H2,1-2H3,(H,19,20,21,22)
InChIKeyKFSJQVCAFVGTKH-UHFFFAOYSA-N
XLogP3.97
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[butylamino-(4-methylphenyl)-oxo-lambda6-sulfanylidene]-3-(4-chlorophenyl)urea
CID 10571795
N-[(4-methylphenyl)-oxo-[4-(trifluoromethyl)anilino]-λ6-sulfanylidene]benzamide
CID 53230438
4-(butylsulfamoyl)-N-(2-phenylethyl)benzamide
CID 109058705
(2R)-N-butyl-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetamide
CID 102010985
4-methyl-N-[2-[[2-[2-[(4-methylphenyl)sulfonylamino]ethylimino]-1,2-diphenylethylidene]amino]ethyl]benzenesulfonamide
CID 101498750
3-(butylsulfamoyl)-N-(2,5-dimethylphenyl)benzamide
CID 17226677
[(2R)-1-oxo-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102314979
N-pentyl-4-phenylbenzenesulfonamide
CID 3666440
zinc 1-butyl-3-(4-methylphenyl)sulfonylurea
CID 54606239
1-butyl-3-[(4-methylphenyl)sulfonylmethyl]urea
CID 102138486
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-butylacetamide
CID 126067032
N-[4-(butylsulfamoyl)phenyl]-2-(4-methylphenyl)sulfonylacetamide
CID 17309496

Frequently Asked Questions

What is the IUPAC name of N-[butylamino-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzamide?
The IUPAC name of N-[butylamino-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzamide (CID 135011515) is N-[butylamino-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzamide.
What is the SMILES notation for N-[butylamino-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzamide?
The canonical SMILES for N-[butylamino-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzamide is CCCCNS(=O)(=NC(=O)c1ccccc1)c1ccc(C)cc1.
What is the InChIKey of N-[butylamino-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzamide?
The InChIKey is KFSJQVCAFVGTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-3-4-14-19-23(22,17-12-10-15(2)11-13-17)20-18(21)16-8-6-5-7-9-16/h5-13H,3-4,14H2,1-2H3,(H,19,20,21,22).
What are the key properties of N-[butylamino-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzamide?
N-[butylamino-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzamide has a molecular weight of 330.45 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[butylamino-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzamide is sourced from PubChem (CID 135011515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).