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

C22H20N2O3S2 — CID 100739614

IUPAC3-benzyl-2-oxo-N-[(1R)-1-phenylethyl]-1,3-benzothiazole-6-sulfonamide
SMILESC[C@@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1)c1ccccc1
InChIInChI=1S/C22H20N2O3S2/c1-16(18-10-6-3-7-11-18)23-29(26,27)19-12-13-20-21(14-19)28-22(25)24(20)15-17-8-4-2-5-9-17/h2-14,16,23H,15H2,1H3/t16-/m1/s1
InChIKeyFBPSVJGXVXDACB-MRXNPFEDSA-N
MW424.55 g/mol
LogP4.15
Rot. Bonds6

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

3-benzyl-2-oxo-N-[(1R)-1-phenylethyl]-1,3-benzothiazole-6-sulfonamide (PubChem CID 100739614) has the molecular formula C22H20N2O3S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 3-benzyl-2-oxo-N-[(1R)-1-phenylethyl]-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-benzyl-2-oxo-N-[(1R)-1-phenylethyl]-1,3-benzothiazole-6-sulfonamide
PubChem CID100739614
Molecular FormulaC22H20N2O3S2
Molecular Weight424.55 g/mol
Exact Mass424.09
IUPAC Name3-benzyl-2-oxo-N-[(1R)-1-phenylethyl]-1,3-benzothiazole-6-sulfonamide
SMILESC[C@@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1)c1ccccc1
InChIInChI=1S/C22H20N2O3S2/c1-16(18-10-6-3-7-11-18)23-29(26,27)19-12-13-20-21(14-19)28-22(25)24(20)15-17-8-4-2-5-9-17/h2-14,16,23H,15H2,1H3/t16-/m1/s1
InChIKeyFBPSVJGXVXDACB-MRXNPFEDSA-N
XLogP4.15
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-2-oxo-N-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
CID 100743213
3-benzyl-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 133207689
3-benzyl-N-[1-(2,4-dimethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133207688
3-benzyl-N-[1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133207718
3-benzyl-N-[(1R)-1-(4-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100742123
3-[(4-chlorophenyl)methyl]-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 133189987
3-ethyl-N-[(1S)-1-(4-ethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100727583
3-benzyl-N-[(1R)-1-(2,4-dimethylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100743440
3-[(2-chlorophenyl)methyl]-2-oxo-N-[(2S)-4-phenylbutan-2-yl]-1,3-benzothiazole-6-sulfonamide
CID 100756010
3-[(4-chlorophenyl)methyl]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100753105
3-benzyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100536922
3-[(2-chlorophenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100756428

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-oxo-N-[(1R)-1-phenylethyl]-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 3-benzyl-2-oxo-N-[(1R)-1-phenylethyl]-1,3-benzothiazole-6-sulfonamide (CID 100739614) is 3-benzyl-2-oxo-N-[(1R)-1-phenylethyl]-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-benzyl-2-oxo-N-[(1R)-1-phenylethyl]-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-benzyl-2-oxo-N-[(1R)-1-phenylethyl]-1,3-benzothiazole-6-sulfonamide is C[C@@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1)c1ccccc1.
What is the InChIKey of 3-benzyl-2-oxo-N-[(1R)-1-phenylethyl]-1,3-benzothiazole-6-sulfonamide?
The InChIKey is FBPSVJGXVXDACB-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H20N2O3S2/c1-16(18-10-6-3-7-11-18)23-29(26,27)19-12-13-20-21(14-19)28-22(25)24(20)15-17-8-4-2-5-9-17/h2-14,16,23H,15H2,1H3/t16-/m1/s1.
What are the key properties of 3-benzyl-2-oxo-N-[(1R)-1-phenylethyl]-1,3-benzothiazole-6-sulfonamide?
3-benzyl-2-oxo-N-[(1R)-1-phenylethyl]-1,3-benzothiazole-6-sulfonamide has a molecular weight of 424.55 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-oxo-N-[(1R)-1-phenylethyl]-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100739614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).