N-(4-butylphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide

C18H20N2O3S2 — CID 100718974

IUPACN-(4-butylphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCCCCc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)cc1
InChIInChI=1S/C18H20N2O3S2/c1-3-4-5-13-6-8-14(9-7-13)19-25(22,23)15-10-11-16-17(12-15)24-18(21)20(16)2/h6-12,19H,3-5H2,1-2H3
InChIKeyYTSLHNHHZKNRMA-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.74
Rot. Bonds6

About N-(4-butylphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide

N-(4-butylphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100718974) has the molecular formula C18H20N2O3S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is N-(4-butylphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID100718974
Molecular FormulaC18H20N2O3S2
Molecular Weight376.50 g/mol
Exact Mass376.09
IUPAC NameN-(4-butylphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCCCCc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)cc1
InChIInChI=1S/C18H20N2O3S2/c1-3-4-5-13-6-8-14(9-7-13)19-25(22,23)15-10-11-16-17(12-15)24-18(21)20(16)2/h6-12,19H,3-5H2,1-2H3
InChIKeyYTSLHNHHZKNRMA-UHFFFAOYSA-N
XLogP3.74
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(diethylsulfamoyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100719054
6-butyl-3-methyl-1,3-benzothiazol-2-one
CID 19913098
3-methyl-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole-6-sulfonamide
CID 100719078
N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-(2-methylpropyl)benzenesulfonamide
CID 50800146
N-[3-(4-fluorophenyl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100720431
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100719065
3-benzyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100536922
N-(4-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075154
N-(3-ethoxyphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100719368
N-[4-(cyanomethyl)phenyl]-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100723396
N-(3-methoxyphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53074945
3-methyl-2-oxo-N-[(2R)-pentan-2-yl]-1,3-benzothiazole-6-sulfonamide
CID 100718837

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-(4-butylphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100718974) is N-(4-butylphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-(4-butylphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-(4-butylphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide is CCCCc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)cc1.
What is the InChIKey of N-(4-butylphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is YTSLHNHHZKNRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S2/c1-3-4-5-13-6-8-14(9-7-13)19-25(22,23)15-10-11-16-17(12-15)24-18(21)20(16)2/h6-12,19H,3-5H2,1-2H3.
What are the key properties of N-(4-butylphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
N-(4-butylphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 376.50 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100718974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).