3-methyl-N-[(4-methylphenyl)-phenylmethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

C22H20N2O3S2 — CID 133234598

IUPAC3-methyl-N-[(4-methylphenyl)-phenylmethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCc1ccc(C(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)c2ccccc2)cc1
InChIInChI=1S/C22H20N2O3S2/c1-15-8-10-17(11-9-15)21(16-6-4-3-5-7-16)23-29(26,27)18-12-13-19-20(14-18)28-22(25)24(19)2/h3-14,21,23H,1-2H3
InChIKeyYGWPHCHBBDCUSW-UHFFFAOYSA-N
MW424.55 g/mol
LogP3.98
Rot. Bonds5

About 3-methyl-N-[(4-methylphenyl)-phenylmethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

3-methyl-N-[(4-methylphenyl)-phenylmethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 133234598) has the molecular formula C22H20N2O3S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 3-methyl-N-[(4-methylphenyl)-phenylmethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-methyl-N-[(4-methylphenyl)-phenylmethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID133234598
Molecular FormulaC22H20N2O3S2
Molecular Weight424.55 g/mol
Exact Mass424.09
IUPAC Name3-methyl-N-[(4-methylphenyl)-phenylmethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCc1ccc(C(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)c2ccccc2)cc1
InChIInChI=1S/C22H20N2O3S2/c1-15-8-10-17(11-9-15)21(16-6-4-3-5-7-16)23-29(26,27)18-12-13-19-20(14-18)28-22(25)24(19)2/h3-14,21,23H,1-2H3
InChIKeyYGWPHCHBBDCUSW-UHFFFAOYSA-N
XLogP3.98
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(R)-(4-methylphenyl)-phenylmethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100731983
3-ethyl-N-[(4-methylphenyl)-phenylmethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133230806
3-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100720731
N-[1-(2-methoxyphenyl)ethyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133230873
3-benzyl-N-[(1R)-1-(4-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100742123
3-methyl-2-oxo-N-[(2R)-pentan-2-yl]-1,3-benzothiazole-6-sulfonamide
CID 100718837
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100718194
3-methyl-N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100720711
4-methyl-N-[(4-methylphenyl)-(4-phenylphenyl)methyl]benzenesulfonamide
CID 134927453
4-methyl-N-[(R)-(4-methylphenyl)-(4-phenylphenyl)methyl]benzenesulfonamide
CID 102072204
4-methoxy-3-methyl-N-[(4-methylphenyl)-phenylmethyl]benzenesulfonamide
CID 43908516
3-methyl-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133234607

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(4-methylphenyl)-phenylmethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 3-methyl-N-[(4-methylphenyl)-phenylmethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 133234598) is 3-methyl-N-[(4-methylphenyl)-phenylmethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-methyl-N-[(4-methylphenyl)-phenylmethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-methyl-N-[(4-methylphenyl)-phenylmethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is Cc1ccc(C(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)c2ccccc2)cc1.
What is the InChIKey of 3-methyl-N-[(4-methylphenyl)-phenylmethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is YGWPHCHBBDCUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S2/c1-15-8-10-17(11-9-15)21(16-6-4-3-5-7-16)23-29(26,27)18-12-13-19-20(14-18)28-22(25)24(19)2/h3-14,21,23H,1-2H3.
What are the key properties of 3-methyl-N-[(4-methylphenyl)-phenylmethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
3-methyl-N-[(4-methylphenyl)-phenylmethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 424.55 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(4-methylphenyl)-phenylmethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 133234598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).