3-ethyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

C19H22N2O5S3 — CID 100726608

IUPAC3-ethyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCC[C@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2CC)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H22N2O5S3/c1-4-16(13-6-8-14(9-7-13)28(3,23)24)20-29(25,26)15-10-11-17-18(12-15)27-19(22)21(17)5-2/h6-12,16,20H,4-5H2,1-3H3/t16-/m0/s1
InChIKeyFKBYITUOEHVRDM-INIZCTEOSA-N
MW454.60 g/mol
LogP2.92
Rot. Bonds7

About 3-ethyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

3-ethyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100726608) has the molecular formula C19H22N2O5S3 and a molecular weight of 454.60 g/mol. Its IUPAC name is 3-ethyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-ethyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID100726608
Molecular FormulaC19H22N2O5S3
Molecular Weight454.60 g/mol
Exact Mass454.07
IUPAC Name3-ethyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCC[C@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2CC)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H22N2O5S3/c1-4-16(13-6-8-14(9-7-13)28(3,23)24)20-29(25,26)15-10-11-17-18(12-15)27-19(22)21(17)5-2/h6-12,16,20H,4-5H2,1-3H3/t16-/m0/s1
InChIKeyFKBYITUOEHVRDM-INIZCTEOSA-N
XLogP2.92
TPSA102.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-benzyl-N-[1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133207718
3-benzyl-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 133207689
N-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100726562
3-benzyl-N-[(1R)-1-(4-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100742123
N-[(1S)-1-(3,4-dimethylphenyl)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100738440
3-ethyl-N-[(1S)-1-(4-ethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100727583
3-[(4-chlorophenyl)methyl]-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 133189987
3-ethyl-N-[(4-methylphenyl)-phenylmethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133230806
2-oxo-N-(1-phenylpropyl)-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 133207567
3-[(4-chlorophenyl)methyl]-N-[1-(3,4-dimethoxyphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133190014
N-[1-(3,4-dimethylphenyl)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 133207594
3-ethyl-2-oxo-N-pentyl-1,3-benzothiazole-6-sulfonamide
CID 100724111

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 3-ethyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100726608) is 3-ethyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-ethyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-ethyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is CC[C@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2CC)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-ethyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is FKBYITUOEHVRDM-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22N2O5S3/c1-4-16(13-6-8-14(9-7-13)28(3,23)24)20-29(25,26)15-10-11-17-18(12-15)27-19(22)21(17)5-2/h6-12,16,20H,4-5H2,1-3H3/t16-/m0/s1.
What are the key properties of 3-ethyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
3-ethyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 454.60 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100726608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).