N-[4-methylsulfanyl-1-oxo-1-[(4-sulfamoylphenyl)methylamino]butan-2-yl]benzamide

C19H23N3O4S2 — CID 4878806

IUPACN-[4-methylsulfanyl-1-oxo-1-[(4-sulfamoylphenyl)methylamino]butan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H23N3O4S2/c1-27-12-11-17(22-18(23)15-5-3-2-4-6-15)19(24)21-13-14-7-9-16(10-8-14)28(20,25)26/h2-10,17H,11-13H2,1H3,(H,21,24)(H,22,23)(H2,20,25,26)
InChIKeyLFRNEYIIYSLXPK-UHFFFAOYSA-N
MW421.54 g/mol
LogP1.50
Rot. Bonds9

About N-[4-methylsulfanyl-1-oxo-1-[(4-sulfamoylphenyl)methylamino]butan-2-yl]benzamide

N-[4-methylsulfanyl-1-oxo-1-[(4-sulfamoylphenyl)methylamino]butan-2-yl]benzamide (PubChem CID 4878806) has the molecular formula C19H23N3O4S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is N-[4-methylsulfanyl-1-oxo-1-[(4-sulfamoylphenyl)methylamino]butan-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-methylsulfanyl-1-oxo-1-[(4-sulfamoylphenyl)methylamino]butan-2-yl]benzamide
PubChem CID4878806
Molecular FormulaC19H23N3O4S2
Molecular Weight421.54 g/mol
Exact Mass421.11
IUPAC NameN-[4-methylsulfanyl-1-oxo-1-[(4-sulfamoylphenyl)methylamino]butan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H23N3O4S2/c1-27-12-11-17(22-18(23)15-5-3-2-4-6-15)19(24)21-13-14-7-9-16(10-8-14)28(20,25)26/h2-10,17H,11-13H2,1H3,(H,21,24)(H,22,23)(H2,20,25,26)
InChIKeyLFRNEYIIYSLXPK-UHFFFAOYSA-N
XLogP1.50
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-4-sulfamoylbenzamide
CID 4347
4-[[(4-methylphenyl)sulfonylamino]methyl]-N-[2-[(phenylmethyl)-propan-2-ylamino]ethyl]benzamide
CID 3342390
N-[(1R)-1-(N'-cyano-N,N'-dimethylhydrazinecarbonyl)-2-(2-methylpropanesulfonyl)ethyl]benzamide
CID 60148519
n-Propyl-4-sulfamoylbenzamide
CID 226552
N-Ethyl 4-sulfamylbenzamide
CID 10242881
4-Sulfamylbenzamide,N-hexyl
CID 11778627
N-cyclohexyl-3-piperidin-1-ylsulfonylbenzamide
CID 1076675
Phenylalanylaminodi(ethyloxy)ethyl benzenesulfonamideaminocarbonylbenzenesulfonamide
CID 444849
N-Butyl 4-sulfamylbenzamide
CID 10355056
N-Pentyl 4-sulfamylbenzamide
CID 23274923
4-(4-tert-Butylphenylcarboxamidoethyl)benzenesulfonamide
CID 990581
N-(4-methylcyclohexyl)-3-(4-methylpiperazino)sulfonyl-benzamide
CID 24983123

Frequently Asked Questions

What is the IUPAC name of N-[4-methylsulfanyl-1-oxo-1-[(4-sulfamoylphenyl)methylamino]butan-2-yl]benzamide?
The IUPAC name of N-[4-methylsulfanyl-1-oxo-1-[(4-sulfamoylphenyl)methylamino]butan-2-yl]benzamide (CID 4878806) is N-[4-methylsulfanyl-1-oxo-1-[(4-sulfamoylphenyl)methylamino]butan-2-yl]benzamide.
What is the SMILES notation for N-[4-methylsulfanyl-1-oxo-1-[(4-sulfamoylphenyl)methylamino]butan-2-yl]benzamide?
The canonical SMILES for N-[4-methylsulfanyl-1-oxo-1-[(4-sulfamoylphenyl)methylamino]butan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of N-[4-methylsulfanyl-1-oxo-1-[(4-sulfamoylphenyl)methylamino]butan-2-yl]benzamide?
The InChIKey is LFRNEYIIYSLXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S2/c1-27-12-11-17(22-18(23)15-5-3-2-4-6-15)19(24)21-13-14-7-9-16(10-8-14)28(20,25)26/h2-10,17H,11-13H2,1H3,(H,21,24)(H,22,23)(H2,20,25,26).
What are the key properties of N-[4-methylsulfanyl-1-oxo-1-[(4-sulfamoylphenyl)methylamino]butan-2-yl]benzamide?
N-[4-methylsulfanyl-1-oxo-1-[(4-sulfamoylphenyl)methylamino]butan-2-yl]benzamide has a molecular weight of 421.54 g/mol, XLogP of 1.50, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methylsulfanyl-1-oxo-1-[(4-sulfamoylphenyl)methylamino]butan-2-yl]benzamide is sourced from PubChem (CID 4878806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).