N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide

C20H24N2O3S2 — CID 100732739

IUPACN-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
SMILESCc1ccc(C)c([C@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)c1
InChIInChI=1S/C20H24N2O3S2/c1-12(2)22-18-9-8-16(11-19(18)26-20(22)23)27(24,25)21-15(5)17-10-13(3)6-7-14(17)4/h6-12,15,21H,1-5H3/t15-/m0/s1
InChIKeyHDVZQLWMGJUHMB-HNNXBMFYSA-N
MW404.56 g/mol
LogP4.30
Rot. Bonds5

About N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide

N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide (PubChem CID 100732739) has the molecular formula C20H24N2O3S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
PubChem CID100732739
Molecular FormulaC20H24N2O3S2
Molecular Weight404.56 g/mol
Exact Mass404.12
IUPAC NameN-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
SMILESCc1ccc(C)c([C@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)c1
InChIInChI=1S/C20H24N2O3S2/c1-12(2)22-18-9-8-16(11-19(18)26-20(22)23)27(24,25)21-15(5)17-10-13(3)6-7-14(17)4/h6-12,15,21H,1-5H3/t15-/m0/s1
InChIKeyHDVZQLWMGJUHMB-HNNXBMFYSA-N
XLogP4.30
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(2-methylphenyl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100733682
N-[(1S)-1-(2,4-dimethylphenyl)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100733423
N-[(R)-(4-methylphenyl)-phenylmethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100731983
N-(2,6-dimethylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100728183
N-(3,5-dimethylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100728193
N-[1-(3,4-dimethylphenyl)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 133207594
N-(5-chloro-2-methylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100729347
N-(2-methyl-6-propan-2-ylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100730465
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 133186085
3-benzyl-N-[1-(2,4-dimethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133207688
3-[(4-chlorophenyl)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100752311
2-oxo-3-propyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
CID 133220456

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide (CID 100732739) is N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide is Cc1ccc(C)c([C@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)c1.
What is the InChIKey of N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
The InChIKey is HDVZQLWMGJUHMB-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24N2O3S2/c1-12(2)22-18-9-8-16(11-19(18)26-20(22)23)27(24,25)21-15(5)17-10-13(3)6-7-14(17)4/h6-12,15,21H,1-5H3/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 404.56 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100732739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).