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

C20H24N2O3S2 — CID 100726562

IUPACN-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCC[C@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2CC)c1ccc(C)cc1C
InChIInChI=1S/C20H24N2O3S2/c1-5-17(16-9-7-13(3)11-14(16)4)21-27(24,25)15-8-10-18-19(12-15)26-20(23)22(18)6-2/h7-12,17,21H,5-6H2,1-4H3/t17-/m0/s1
InChIKeyTYQNNPYJLKMKMC-KRWDZBQOSA-N
MW404.56 g/mol
LogP4.13
Rot. Bonds6

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

N-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100726562) has the molecular formula C20H24N2O3S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID100726562
Molecular FormulaC20H24N2O3S2
Molecular Weight404.56 g/mol
Exact Mass404.12
IUPAC NameN-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCC[C@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2CC)c1ccc(C)cc1C
InChIInChI=1S/C20H24N2O3S2/c1-5-17(16-9-7-13(3)11-14(16)4)21-27(24,25)15-8-10-18-19(12-15)26-20(23)22(18)6-2/h7-12,17,21H,5-6H2,1-4H3/t17-/m0/s1
InChIKeyTYQNNPYJLKMKMC-KRWDZBQOSA-N
XLogP4.13
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-N-[(1R)-1-(2,4-dimethylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100743440
N-[(1S)-1-(2,4-dimethylphenyl)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100733423
3-ethyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100726608
3-[(2-chlorophenyl)methyl]-N-[1-(2-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133190078
3-benzyl-N-[(1R)-1-(4-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100742123
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
3-ethyl-N-[(4-methylphenyl)-phenylmethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133230806
N-[(1S)-1-(3,4-dimethylphenyl)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100738440
3-ethyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100726152
3-benzyl-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 133207689
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-(2,4-dimethylphenyl)propyl]-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100726562) is N-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide is CC[C@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2CC)c1ccc(C)cc1C.
What is the InChIKey of N-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is TYQNNPYJLKMKMC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24N2O3S2/c1-5-17(16-9-7-13(3)11-14(16)4)21-27(24,25)15-8-10-18-19(12-15)26-20(23)22(18)6-2/h7-12,17,21H,5-6H2,1-4H3/t17-/m0/s1.
What are the key properties of N-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
N-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 404.56 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100726562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).