3-benzyl-2-oxo-N-[3-(2-propoxyphenyl)propyl]-1,3-benzothiazole-6-sulfonamide

C26H28N2O4S2 — CID 100743071

IUPAC3-benzyl-2-oxo-N-[3-(2-propoxyphenyl)propyl]-1,3-benzothiazole-6-sulfonamide
SMILESCCCOc1ccccc1CCCNS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1
InChIInChI=1S/C26H28N2O4S2/c1-2-17-32-24-13-7-6-11-21(24)12-8-16-27-34(30,31)22-14-15-23-25(18-22)33-26(29)28(23)19-20-9-4-3-5-10-20/h3-7,9-11,13-15,18,27H,2,8,12,16-17,19H2,1H3
InChIKeyFIHZKGWXYFLRRZ-UHFFFAOYSA-N
MW496.65 g/mol
LogP4.81
Rot. Bonds11

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

3-benzyl-2-oxo-N-[3-(2-propoxyphenyl)propyl]-1,3-benzothiazole-6-sulfonamide (PubChem CID 100743071) has the molecular formula C26H28N2O4S2 and a molecular weight of 496.65 g/mol. Its IUPAC name is 3-benzyl-2-oxo-N-[3-(2-propoxyphenyl)propyl]-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-benzyl-2-oxo-N-[3-(2-propoxyphenyl)propyl]-1,3-benzothiazole-6-sulfonamide
PubChem CID100743071
Molecular FormulaC26H28N2O4S2
Molecular Weight496.65 g/mol
Exact Mass496.15
IUPAC Name3-benzyl-2-oxo-N-[3-(2-propoxyphenyl)propyl]-1,3-benzothiazole-6-sulfonamide
SMILESCCCOc1ccccc1CCCNS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1
InChIInChI=1S/C26H28N2O4S2/c1-2-17-32-24-13-7-6-11-21(24)12-8-16-27-34(30,31)22-14-15-23-25(18-22)33-26(29)28(23)19-20-9-4-3-5-10-20/h3-7,9-11,13-15,18,27H,2,8,12,16-17,19H2,1H3
InChIKeyFIHZKGWXYFLRRZ-UHFFFAOYSA-N
XLogP4.81
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100741895
3-[(4-chlorophenyl)methyl]-N-[3-(3-methoxyphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100752886
N-[(2-ethoxyphenyl)methyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736858
3-benzyl-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100743704
2-oxo-N-(3-phenylpropyl)-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100730787
3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100750422
3-ethyl-2-oxo-N-pentyl-1,3-benzothiazole-6-sulfonamide
CID 100724111
N-[3-(4-methylphenyl)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736532
3-benzyl-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide
CID 100740545
3-benzyl-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 133207689
3-benzyl-2-oxo-N-[(1R)-1-phenylethyl]-1,3-benzothiazole-6-sulfonamide
CID 100739614

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-oxo-N-[3-(2-propoxyphenyl)propyl]-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 3-benzyl-2-oxo-N-[3-(2-propoxyphenyl)propyl]-1,3-benzothiazole-6-sulfonamide (CID 100743071) is 3-benzyl-2-oxo-N-[3-(2-propoxyphenyl)propyl]-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-benzyl-2-oxo-N-[3-(2-propoxyphenyl)propyl]-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-benzyl-2-oxo-N-[3-(2-propoxyphenyl)propyl]-1,3-benzothiazole-6-sulfonamide is CCCOc1ccccc1CCCNS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-oxo-N-[3-(2-propoxyphenyl)propyl]-1,3-benzothiazole-6-sulfonamide?
The InChIKey is FIHZKGWXYFLRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S2/c1-2-17-32-24-13-7-6-11-21(24)12-8-16-27-34(30,31)22-14-15-23-25(18-22)33-26(29)28(23)19-20-9-4-3-5-10-20/h3-7,9-11,13-15,18,27H,2,8,12,16-17,19H2,1H3.
What are the key properties of 3-benzyl-2-oxo-N-[3-(2-propoxyphenyl)propyl]-1,3-benzothiazole-6-sulfonamide?
3-benzyl-2-oxo-N-[3-(2-propoxyphenyl)propyl]-1,3-benzothiazole-6-sulfonamide has a molecular weight of 496.65 g/mol, XLogP of 4.81, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-oxo-N-[3-(2-propoxyphenyl)propyl]-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100743071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).