N-[(4-methoxyphenyl)methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide

C18H20N2O4S2 — CID 100729148

IUPACN-[(4-methoxyphenyl)methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)cc1
InChIInChI=1S/C18H20N2O4S2/c1-12(2)20-16-9-8-15(10-17(16)25-18(20)21)26(22,23)19-11-13-4-6-14(24-3)7-5-13/h4-10,12,19H,11H2,1-3H3
InChIKeyQJNSJBJAXBJBRI-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.13
Rot. Bonds6

About N-[(4-methoxyphenyl)methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide

N-[(4-methoxyphenyl)methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide (PubChem CID 100729148) has the molecular formula C18H20N2O4S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
PubChem CID100729148
Molecular FormulaC18H20N2O4S2
Molecular Weight392.50 g/mol
Exact Mass392.09
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)cc1
InChIInChI=1S/C18H20N2O4S2/c1-12(2)20-16-9-8-15(10-17(16)25-18(20)21)26(22,23)19-11-13-4-6-14(24-3)7-5-13/h4-10,12,19H,11H2,1-3H3
InChIKeyQJNSJBJAXBJBRI-UHFFFAOYSA-N
XLogP3.13
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(4-methoxyphenyl)methyl]-2-oxo-3-propan-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

2-oxo-3-propan-2-yl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-sulfonamide
CID 100729456
2-oxo-N-(3-phenylpropyl)-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100730787
3-ethyl-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100723207
N-[3-(N-methylanilino)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100733501
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100733945
N-(3,5-dimethylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100728193
N-(2,6-dimethylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100728183
N-(4-cyclopentyloxyphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100732894
6-[4-(4-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one
CID 46384934
N-[(4-methylphenyl)methyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075124
2-[(4-methoxyphenyl)methylsulfanyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100549925
2-oxo-N-(1-phenylpropyl)-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 133207567

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide (CID 100729148) is N-[(4-methoxyphenyl)methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide is COc1ccc(CNS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
The InChIKey is QJNSJBJAXBJBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S2/c1-12(2)20-16-9-8-15(10-17(16)25-18(20)21)26(22,23)19-11-13-4-6-14(24-3)7-5-13/h4-10,12,19H,11H2,1-3H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
N-[(4-methoxyphenyl)methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 392.50 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100729148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).