3-benzyl-N-[(1R)-1-(4-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

C24H24N2O3S2 — CID 100742123

IUPAC3-benzyl-N-[(1R)-1-(4-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCC[C@@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C24H24N2O3S2/c1-3-21(19-11-9-17(2)10-12-19)25-31(28,29)20-13-14-22-23(15-20)30-24(27)26(22)16-18-7-5-4-6-8-18/h4-15,21,25H,3,16H2,1-2H3/t21-/m1/s1
InChIKeyADUSRBBXRMKWNC-OAQYLSRUSA-N
MW452.60 g/mol
LogP4.85
Rot. Bonds7

About 3-benzyl-N-[(1R)-1-(4-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

3-benzyl-N-[(1R)-1-(4-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100742123) has the molecular formula C24H24N2O3S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 3-benzyl-N-[(1R)-1-(4-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-benzyl-N-[(1R)-1-(4-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID100742123
Molecular FormulaC24H24N2O3S2
Molecular Weight452.60 g/mol
Exact Mass452.12
IUPAC Name3-benzyl-N-[(1R)-1-(4-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCC[C@@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C24H24N2O3S2/c1-3-21(19-11-9-17(2)10-12-19)25-31(28,29)20-13-14-22-23(15-20)30-24(27)26(22)16-18-7-5-4-6-8-18/h4-15,21,25H,3,16H2,1-2H3/t21-/m1/s1
InChIKeyADUSRBBXRMKWNC-OAQYLSRUSA-N
XLogP4.85
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 133207689
3-benzyl-N-[1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133207718
3-benzyl-N-[(1R)-1-(2,4-dimethylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100743440
3-[(4-chlorophenyl)methyl]-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 133189987
3-benzyl-2-oxo-N-[(1R)-1-phenylethyl]-1,3-benzothiazole-6-sulfonamide
CID 100739614
3-benzyl-N-[1-(2,4-dimethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133207688
3-ethyl-N-[(4-methylphenyl)-phenylmethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133230806
3-ethyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100726608
3-[(4-chlorophenyl)methyl]-N-[1-(3,4-dimethoxyphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133190014
2-oxo-N-(1-phenylpropyl)-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 133207567
N-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100726562
3-[(2-chlorophenyl)methyl]-N-[1-(4-methoxy-3-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133190085

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[(1R)-1-(4-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 3-benzyl-N-[(1R)-1-(4-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100742123) is 3-benzyl-N-[(1R)-1-(4-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-benzyl-N-[(1R)-1-(4-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-benzyl-N-[(1R)-1-(4-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is CC[C@@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1)c1ccc(C)cc1.
What is the InChIKey of 3-benzyl-N-[(1R)-1-(4-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is ADUSRBBXRMKWNC-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H24N2O3S2/c1-3-21(19-11-9-17(2)10-12-19)25-31(28,29)20-13-14-22-23(15-20)30-24(27)26(22)16-18-7-5-4-6-8-18/h4-15,21,25H,3,16H2,1-2H3/t21-/m1/s1.
What are the key properties of 3-benzyl-N-[(1R)-1-(4-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
3-benzyl-N-[(1R)-1-(4-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 452.60 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[(1R)-1-(4-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100742123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).