3-benzyl-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide

C23H22N2O3S2 — CID 133207689

IUPAC3-benzyl-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide
SMILESCCC(NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H22N2O3S2/c1-2-20(18-11-7-4-8-12-18)24-30(27,28)19-13-14-21-22(15-19)29-23(26)25(21)16-17-9-5-3-6-10-17/h3-15,20,24H,2,16H2,1H3
InChIKeyDHGGGHROMHPORX-UHFFFAOYSA-N
MW438.57 g/mol
LogP4.54
Rot. Bonds7

About 3-benzyl-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide

3-benzyl-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide (PubChem CID 133207689) has the molecular formula C23H22N2O3S2 and a molecular weight of 438.57 g/mol. Its IUPAC name is 3-benzyl-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-benzyl-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide
PubChem CID133207689
Molecular FormulaC23H22N2O3S2
Molecular Weight438.57 g/mol
Exact Mass438.11
IUPAC Name3-benzyl-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide
SMILESCCC(NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H22N2O3S2/c1-2-20(18-11-7-4-8-12-18)24-30(27,28)19-13-14-21-22(15-19)29-23(26)25(21)16-17-9-5-3-6-10-17/h3-15,20,24H,2,16H2,1H3
InChIKeyDHGGGHROMHPORX-UHFFFAOYSA-N
XLogP4.54
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-N-[(1R)-1-(4-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100742123
3-benzyl-N-[1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133207718
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-[(1R)-1-(2,4-dimethylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100743440
2-oxo-N-(1-phenylpropyl)-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 133207567
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
3-benzyl-N-[1-(2,4-dimethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133207688
3-[(2-chlorophenyl)methyl]-N-[1-(2-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133190078
3-benzyl-2-oxo-N-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
CID 100743213
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-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 3-benzyl-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide (CID 133207689) is 3-benzyl-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-benzyl-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-benzyl-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide is CCC(NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1)c1ccccc1.
What is the InChIKey of 3-benzyl-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide?
The InChIKey is DHGGGHROMHPORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S2/c1-2-20(18-11-7-4-8-12-18)24-30(27,28)19-13-14-21-22(15-19)29-23(26)25(21)16-17-9-5-3-6-10-17/h3-15,20,24H,2,16H2,1H3.
What are the key properties of 3-benzyl-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide?
3-benzyl-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide has a molecular weight of 438.57 g/mol, XLogP of 4.54, 7 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-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 133207689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).