N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-(2-methylpropyl)benzenesulfonamide

C18H20N2O3S2 — CID 50800146

IUPACN-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)sc(=O)n3C)cc1
InChIInChI=1S/C18H20N2O3S2/c1-12(2)10-13-4-7-15(8-5-13)25(22,23)19-14-6-9-16-17(11-14)24-18(21)20(16)3/h4-9,11-12,19H,10H2,1-3H3
InChIKeyVQEZCLGPUPNNSK-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.60
Rot. Bonds5

About N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-(2-methylpropyl)benzenesulfonamide

N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-(2-methylpropyl)benzenesulfonamide (PubChem CID 50800146) has the molecular formula C18H20N2O3S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-(2-methylpropyl)benzenesulfonamide
PubChem CID50800146
Molecular FormulaC18H20N2O3S2
Molecular Weight376.50 g/mol
Exact Mass376.09
IUPAC NameN-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)sc(=O)n3C)cc1
InChIInChI=1S/C18H20N2O3S2/c1-12(2)10-13-4-7-15(8-5-13)25(22,23)19-14-6-9-16-17(11-14)24-18(21)20(16)3/h4-9,11-12,19H,10H2,1-3H3
InChIKeyVQEZCLGPUPNNSK-UHFFFAOYSA-N
XLogP3.60
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-butylphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100718974
3-benzyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100536922
N-[4-(diethylsulfamoyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100719054
2-methoxy-5-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfamoyl]-N-propan-2-ylbenzamide
CID 100531007
3-methyl-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole-6-sulfonamide
CID 100719078
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100719065
N-(4-chlorophenyl)-4-(2-methylpropyl)benzenesulfonamide
CID 22773341
N-(3-methoxyphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53074945
N-(3-ethoxyphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100719368
3-methyl-2-oxo-N-[(2R)-pentan-2-yl]-1,3-benzothiazole-6-sulfonamide
CID 100718837
N-(3-acetylphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53075004
4-(benzenesulfonamido)-2-chloro-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)benzamide
CID 100532371

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-(2-methylpropyl)benzenesulfonamide (CID 50800146) is N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-(2-methylpropyl)benzenesulfonamide is CC(C)Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)sc(=O)n3C)cc1.
What is the InChIKey of N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-(2-methylpropyl)benzenesulfonamide?
The InChIKey is VQEZCLGPUPNNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S2/c1-12(2)10-13-4-7-15(8-5-13)25(22,23)19-14-6-9-16-17(11-14)24-18(21)20(16)3/h4-9,11-12,19H,10H2,1-3H3.
What are the key properties of N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-(2-methylpropyl)benzenesulfonamide?
N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-(2-methylpropyl)benzenesulfonamide has a molecular weight of 376.50 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 50800146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).