3-methyl-2-oxo-N-[(2R)-pentan-2-yl]-1,3-benzothiazole-6-sulfonamide

C13H18N2O3S2 — CID 100718837

IUPAC3-methyl-2-oxo-N-[(2R)-pentan-2-yl]-1,3-benzothiazole-6-sulfonamide
SMILESCCC[C@@H](C)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C
InChIInChI=1S/C13H18N2O3S2/c1-4-5-9(2)14-20(17,18)10-6-7-11-12(8-10)19-13(16)15(11)3/h6-9,14H,4-5H2,1-3H3/t9-/m1/s1
InChIKeyLLXDHEDUDHTVON-SECBINFHSA-N
MW314.43 g/mol
LogP2.07
Rot. Bonds5

About 3-methyl-2-oxo-N-[(2R)-pentan-2-yl]-1,3-benzothiazole-6-sulfonamide

3-methyl-2-oxo-N-[(2R)-pentan-2-yl]-1,3-benzothiazole-6-sulfonamide (PubChem CID 100718837) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 3-methyl-2-oxo-N-[(2R)-pentan-2-yl]-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-methyl-2-oxo-N-[(2R)-pentan-2-yl]-1,3-benzothiazole-6-sulfonamide
PubChem CID100718837
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name3-methyl-2-oxo-N-[(2R)-pentan-2-yl]-1,3-benzothiazole-6-sulfonamide
SMILESCCC[C@@H](C)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C
InChIInChI=1S/C13H18N2O3S2/c1-4-5-9(2)14-20(17,18)10-6-7-11-12(8-10)19-13(16)15(11)3/h6-9,14H,4-5H2,1-3H3/t9-/m1/s1
InChIKeyLLXDHEDUDHTVON-SECBINFHSA-N
XLogP2.07
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-methyl-2-oxo-N-[(2R)-pentan-2-yl]-1,3-benzothiazole-6-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100720731
3-methyl-N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100720711
3-methyl-2-oxo-N-[(2R)-pentan-2-yl]-1,3-benzoxazole-6-sulfonamide
CID 92648175
N-[1-(2-methoxyphenyl)ethyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133230873
3-methyl-N-[(4-methylphenyl)-phenylmethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133234598
N-(4-butylphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100718974
N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100738138
3-methyl-2-oxo-1,3-benzothiazole-6-sulfonyl chloride
CID 4912760
3-methyl-2-oxo-1,3-benzothiazole-6-sulfonic acid
CID 3149145
N-[4-(diethylsulfamoyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100719054
3,4-dimethyl-N-[(2R)-pentan-2-yl]benzenesulfonamide
CID 8893165
3-ethyl-2-oxo-N-[(2R)-pentan-2-yl]-1,3-benzoxazole-6-sulfonamide
CID 92648280

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-N-[(2R)-pentan-2-yl]-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 3-methyl-2-oxo-N-[(2R)-pentan-2-yl]-1,3-benzothiazole-6-sulfonamide (CID 100718837) is 3-methyl-2-oxo-N-[(2R)-pentan-2-yl]-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-methyl-2-oxo-N-[(2R)-pentan-2-yl]-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-methyl-2-oxo-N-[(2R)-pentan-2-yl]-1,3-benzothiazole-6-sulfonamide is CCC[C@@H](C)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C.
What is the InChIKey of 3-methyl-2-oxo-N-[(2R)-pentan-2-yl]-1,3-benzothiazole-6-sulfonamide?
The InChIKey is LLXDHEDUDHTVON-SECBINFHSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-4-5-9(2)14-20(17,18)10-6-7-11-12(8-10)19-13(16)15(11)3/h6-9,14H,4-5H2,1-3H3/t9-/m1/s1.
What are the key properties of 3-methyl-2-oxo-N-[(2R)-pentan-2-yl]-1,3-benzothiazole-6-sulfonamide?
3-methyl-2-oxo-N-[(2R)-pentan-2-yl]-1,3-benzothiazole-6-sulfonamide has a molecular weight of 314.43 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-N-[(2R)-pentan-2-yl]-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100718837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).