2-oxo-N-(3-phenylpropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide

C19H22N2O3S2 — CID 100736520

IUPAC2-oxo-N-(3-phenylpropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide
SMILESCCCn1c(=O)sc2cc(S(=O)(=O)NCCCc3ccccc3)ccc21
InChIInChI=1S/C19H22N2O3S2/c1-2-13-21-17-11-10-16(14-18(17)25-19(21)22)26(23,24)20-12-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-11,14,20H,2,6,9,12-13H2,1H3
InChIKeyRCYBRPLMMXWVQR-UHFFFAOYSA-N
MW390.53 g/mol
LogP3.38
Rot. Bonds8

About 2-oxo-N-(3-phenylpropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide

2-oxo-N-(3-phenylpropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide (PubChem CID 100736520) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-oxo-N-(3-phenylpropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-oxo-N-(3-phenylpropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide
PubChem CID100736520
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC Name2-oxo-N-(3-phenylpropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide
SMILESCCCn1c(=O)sc2cc(S(=O)(=O)NCCCc3ccccc3)ccc21
InChIInChI=1S/C19H22N2O3S2/c1-2-13-21-17-11-10-16(14-18(17)25-19(21)22)26(23,24)20-12-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-11,14,20H,2,6,9,12-13H2,1H3
InChIKeyRCYBRPLMMXWVQR-UHFFFAOYSA-N
XLogP3.38
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.38
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

N-[3-(4-methylphenyl)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736532
2-oxo-N-(3-phenylpropyl)-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100730787
N-[3-(dimethylamino)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736577
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
3-benzyl-2-oxo-N-[3-(2-propoxyphenyl)propyl]-1,3-benzothiazole-6-sulfonamide
CID 100743071
2-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(2-phenylethyl)benzamide
CID 100735863
N-[(4-methylphenyl)methyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075124
N-[3-(4-fluorophenyl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100720431
3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100741895
N-[(2-ethoxyphenyl)methyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736858
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 2-oxo-N-(3-phenylpropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-oxo-N-(3-phenylpropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide (CID 100736520) is 2-oxo-N-(3-phenylpropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-oxo-N-(3-phenylpropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-oxo-N-(3-phenylpropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide is CCCn1c(=O)sc2cc(S(=O)(=O)NCCCc3ccccc3)ccc21.
What is the InChIKey of 2-oxo-N-(3-phenylpropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide?
The InChIKey is RCYBRPLMMXWVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c1-2-13-21-17-11-10-16(14-18(17)25-19(21)22)26(23,24)20-12-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-11,14,20H,2,6,9,12-13H2,1H3.
What are the key properties of 2-oxo-N-(3-phenylpropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide?
2-oxo-N-(3-phenylpropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 390.53 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-(3-phenylpropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100736520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).