4-methyl-N-(3-methylsulfinylbutyl)-3-sulfamoylbenzamide

C13H20N2O4S2 — CID 115729503

IUPAC4-methyl-N-(3-methylsulfinylbutyl)-3-sulfamoylbenzamide
SMILESCc1ccc(C(=O)NCCC(C)S(C)=O)cc1S(N)(=O)=O
InChIInChI=1S/C13H20N2O4S2/c1-9-4-5-11(8-12(9)21(14,18)19)13(16)15-7-6-10(2)20(3)17/h4-5,8,10H,6-7H2,1-3H3,(H,15,16)(H2,14,18,19)
InChIKeyPZAJYAHEKCNQNB-UHFFFAOYSA-N
MW332.45 g/mol
LogP0.53
Rot. Bonds6

About 4-methyl-N-(3-methylsulfinylbutyl)-3-sulfamoylbenzamide

4-methyl-N-(3-methylsulfinylbutyl)-3-sulfamoylbenzamide (PubChem CID 115729503) has the molecular formula C13H20N2O4S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 4-methyl-N-(3-methylsulfinylbutyl)-3-sulfamoylbenzamide.

Molecular Properties

Compound Name4-methyl-N-(3-methylsulfinylbutyl)-3-sulfamoylbenzamide
PubChem CID115729503
Molecular FormulaC13H20N2O4S2
Molecular Weight332.45 g/mol
Exact Mass332.09
IUPAC Name4-methyl-N-(3-methylsulfinylbutyl)-3-sulfamoylbenzamide
SMILESCc1ccc(C(=O)NCCC(C)S(C)=O)cc1S(N)(=O)=O
InChIInChI=1S/C13H20N2O4S2/c1-9-4-5-11(8-12(9)21(14,18)19)13(16)15-7-6-10(2)20(3)17/h4-5,8,10H,6-7H2,1-3H3,(H,15,16)(H2,14,18,19)
InChIKeyPZAJYAHEKCNQNB-UHFFFAOYSA-N
XLogP0.53
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-(3-methylsulfinylbutyl)-3-sulfamoylbenzamide
CID 115729437
5-methyl-N-(3-methylsulfinylbutyl)-4-sulfamoylthiophene-2-carboxamide
CID 115729501
2-bromo-N-(3-methylsulfinylbutyl)-5-sulfamoylbenzamide
CID 115729445
4-bromo-N-(3-methylbutyl)-3-sulfamoylbenzamide
CID 38768051
N-butan-2-yl-4-methyl-3-sulfamoylbenzamide
CID 60681995
3-bromo-5-methyl-N-[(3S)-3-[(R)-methylsulfinyl]butyl]benzamide
CID 99626131
2-hydroxy-5-methyl-N-(3-methylsulfinylbutyl)benzamide
CID 115735985
4-methyl-3-sulfamoyl-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 104855003
3-methyl-N-(3-methylsulfinylbutyl)thiophene-2-carboxamide
CID 71847384
4-methyl-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid
CID 104656134
N-(3,3-diphenylpropyl)-4-methyl-3-methylsulfonylbenzamide
CID 46488801
2-methylpropyl 4-methyl-3-sulfamoylbenzoate
CID 60730483

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3-methylsulfinylbutyl)-3-sulfamoylbenzamide?
The IUPAC name of 4-methyl-N-(3-methylsulfinylbutyl)-3-sulfamoylbenzamide (CID 115729503) is 4-methyl-N-(3-methylsulfinylbutyl)-3-sulfamoylbenzamide.
What is the SMILES notation for 4-methyl-N-(3-methylsulfinylbutyl)-3-sulfamoylbenzamide?
The canonical SMILES for 4-methyl-N-(3-methylsulfinylbutyl)-3-sulfamoylbenzamide is Cc1ccc(C(=O)NCCC(C)S(C)=O)cc1S(N)(=O)=O.
What is the InChIKey of 4-methyl-N-(3-methylsulfinylbutyl)-3-sulfamoylbenzamide?
The InChIKey is PZAJYAHEKCNQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S2/c1-9-4-5-11(8-12(9)21(14,18)19)13(16)15-7-6-10(2)20(3)17/h4-5,8,10H,6-7H2,1-3H3,(H,15,16)(H2,14,18,19).
What are the key properties of 4-methyl-N-(3-methylsulfinylbutyl)-3-sulfamoylbenzamide?
4-methyl-N-(3-methylsulfinylbutyl)-3-sulfamoylbenzamide has a molecular weight of 332.45 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3-methylsulfinylbutyl)-3-sulfamoylbenzamide is sourced from PubChem (CID 115729503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).