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

C20H24N2O3S2 — CID 100736532

IUPACN-[3-(4-methylphenyl)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
SMILESCCCn1c(=O)sc2cc(S(=O)(=O)NCCCc3ccc(C)cc3)ccc21
InChIInChI=1S/C20H24N2O3S2/c1-3-13-22-18-11-10-17(14-19(18)26-20(22)23)27(24,25)21-12-4-5-16-8-6-15(2)7-9-16/h6-11,14,21H,3-5,12-13H2,1-2H3
InChIKeyWKZFLQQYQDVQBV-UHFFFAOYSA-N
MW404.56 g/mol
LogP3.69
Rot. Bonds8

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

N-[3-(4-methylphenyl)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide (PubChem CID 100736532) has the molecular formula C20H24N2O3S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is N-[3-(4-methylphenyl)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-[3-(4-methylphenyl)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
PubChem CID100736532
Molecular FormulaC20H24N2O3S2
Molecular Weight404.56 g/mol
Exact Mass404.12
IUPAC NameN-[3-(4-methylphenyl)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
SMILESCCCn1c(=O)sc2cc(S(=O)(=O)NCCCc3ccc(C)cc3)ccc21
InChIInChI=1S/C20H24N2O3S2/c1-3-13-22-18-11-10-17(14-19(18)26-20(22)23)27(24,25)21-12-4-5-16-8-6-15(2)7-9-16/h6-11,14,21H,3-5,12-13H2,1-2H3
InChIKeyWKZFLQQYQDVQBV-UHFFFAOYSA-N
XLogP3.69
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-oxo-N-(3-phenylpropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736520
N-[(4-methylphenyl)methyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075124
N-[3-(dimethylamino)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736577
N-(4-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075154
2-oxo-N-(3-propan-2-yloxypropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736148
3-ethyl-2-oxo-N-pentyl-1,3-benzothiazole-6-sulfonamide
CID 100724111
N-[3-(4-fluorophenyl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100720431
N-(5-methyl-2-pyridinyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075107
2-oxo-N-(3-phenylpropyl)-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100730787
3-ethyl-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100723207
N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100738138
3-[(4-chlorophenyl)methyl]-N-[3-(3-methoxyphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100752886

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylphenyl)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-[3-(4-methylphenyl)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide (CID 100736532) is N-[3-(4-methylphenyl)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-[3-(4-methylphenyl)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-[3-(4-methylphenyl)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide is CCCn1c(=O)sc2cc(S(=O)(=O)NCCCc3ccc(C)cc3)ccc21.
What is the InChIKey of N-[3-(4-methylphenyl)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
The InChIKey is WKZFLQQYQDVQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S2/c1-3-13-22-18-11-10-17(14-19(18)26-20(22)23)27(24,25)21-12-4-5-16-8-6-15(2)7-9-16/h6-11,14,21H,3-5,12-13H2,1-2H3.
What are the key properties of N-[3-(4-methylphenyl)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
N-[3-(4-methylphenyl)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 404.56 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylphenyl)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100736532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).