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

C19H22N2O3S2 — CID 100727583

IUPAC3-ethyl-N-[(1S)-1-(4-ethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCCc1ccc([C@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3CC)cc1
InChIInChI=1S/C19H22N2O3S2/c1-4-14-6-8-15(9-7-14)13(3)20-26(23,24)16-10-11-17-18(12-16)25-19(22)21(17)5-2/h6-13,20H,4-5H2,1-3H3/t13-/m0/s1
InChIKeyMGTCOJYCHSILGG-ZDUSSCGKSA-N
MW390.53 g/mol
LogP3.68
Rot. Bonds6

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

3-ethyl-N-[(1S)-1-(4-ethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100727583) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 3-ethyl-N-[(1S)-1-(4-ethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-ethyl-N-[(1S)-1-(4-ethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID100727583
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC Name3-ethyl-N-[(1S)-1-(4-ethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCCc1ccc([C@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3CC)cc1
InChIInChI=1S/C19H22N2O3S2/c1-4-14-6-8-15(9-7-14)13(3)20-26(23,24)16-10-11-17-18(12-16)25-19(22)21(17)5-2/h6-13,20H,4-5H2,1-3H3/t13-/m0/s1
InChIKeyMGTCOJYCHSILGG-ZDUSSCGKSA-N
XLogP3.68
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-2-oxo-N-[(1R)-1-phenylethyl]-1,3-benzothiazole-6-sulfonamide
CID 100739614
3-ethyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100726608
3-ethyl-N-[(4-methylphenyl)-phenylmethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133230806
3-[(4-chlorophenyl)methyl]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100753105
N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 133207640
3-benzyl-2-oxo-N-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
CID 100743213
3-ethyl-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100725199
3-ethyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100726152
N-[1-(4-ethylphenyl)ethyl]naphthalene-2-sulfonamide
CID 22200980
2-oxo-3-propyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
CID 133220456
N-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100726562
N-[1-(2-methylphenyl)ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 133207661

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(1S)-1-(4-ethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 3-ethyl-N-[(1S)-1-(4-ethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100727583) is 3-ethyl-N-[(1S)-1-(4-ethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-ethyl-N-[(1S)-1-(4-ethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-ethyl-N-[(1S)-1-(4-ethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is CCc1ccc([C@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3CC)cc1.
What is the InChIKey of 3-ethyl-N-[(1S)-1-(4-ethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is MGTCOJYCHSILGG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c1-4-14-6-8-15(9-7-14)13(3)20-26(23,24)16-10-11-17-18(12-16)25-19(22)21(17)5-2/h6-13,20H,4-5H2,1-3H3/t13-/m0/s1.
What are the key properties of 3-ethyl-N-[(1S)-1-(4-ethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
3-ethyl-N-[(1S)-1-(4-ethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 390.53 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[(1S)-1-(4-ethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100727583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).