2-oxo-3-propyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide

C21H26N2O3S2 — CID 133220456

IUPAC2-oxo-3-propyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
SMILESCCCn1c(=O)sc2cc(S(=O)(=O)NC(C)c3cc(C)c(C)cc3C)ccc21
InChIInChI=1S/C21H26N2O3S2/c1-6-9-23-19-8-7-17(12-20(19)27-21(23)24)28(25,26)22-16(5)18-11-14(3)13(2)10-15(18)4/h7-8,10-12,16,22H,6,9H2,1-5H3
InChIKeyBZFAPKOUUSESPM-UHFFFAOYSA-N
MW418.58 g/mol
LogP4.44
Rot. Bonds6

About 2-oxo-3-propyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide

2-oxo-3-propyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide (PubChem CID 133220456) has the molecular formula C21H26N2O3S2 and a molecular weight of 418.58 g/mol. Its IUPAC name is 2-oxo-3-propyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-oxo-3-propyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
PubChem CID133220456
Molecular FormulaC21H26N2O3S2
Molecular Weight418.58 g/mol
Exact Mass418.14
IUPAC Name2-oxo-3-propyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
SMILESCCCn1c(=O)sc2cc(S(=O)(=O)NC(C)c3cc(C)c(C)cc3C)ccc21
InChIInChI=1S/C21H26N2O3S2/c1-6-9-23-19-8-7-17(12-20(19)27-21(23)24)28(25,26)22-16(5)18-11-14(3)13(2)10-15(18)4/h7-8,10-12,16,22H,6,9H2,1-5H3
InChIKeyBZFAPKOUUSESPM-UHFFFAOYSA-N
XLogP4.44
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(2-methylphenyl)ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 133207661
3-[(2-chlorophenyl)methyl]-2-oxo-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
CID 133220460
N-[(1S)-1-(3,4-dimethylphenyl)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100738440
2-oxo-N-(2-propan-2-ylphenyl)-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100735989
3-benzyl-N-[1-(2,4-dimethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133207688
N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100738138
3-[(4-chlorophenyl)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100752311
N-(4-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075154
N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 133207640
N-(2-ethyl-6-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736009
N-[(4-methylphenyl)methyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075124
N-(4-fluoro-2-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075152

Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-propyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-oxo-3-propyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide (CID 133220456) is 2-oxo-3-propyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-oxo-3-propyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-oxo-3-propyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide is CCCn1c(=O)sc2cc(S(=O)(=O)NC(C)c3cc(C)c(C)cc3C)ccc21.
What is the InChIKey of 2-oxo-3-propyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide?
The InChIKey is BZFAPKOUUSESPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S2/c1-6-9-23-19-8-7-17(12-20(19)27-21(23)24)28(25,26)22-16(5)18-11-14(3)13(2)10-15(18)4/h7-8,10-12,16,22H,6,9H2,1-5H3.
What are the key properties of 2-oxo-3-propyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide?
2-oxo-3-propyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide has a molecular weight of 418.58 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-propyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 133220456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).