2,5-dimethoxy-N-(2-oxo-3-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide

C18H20N2O5S2 — CID 50800156

IUPAC2,5-dimethoxy-N-(2-oxo-3-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide
SMILESCCCn1c(=O)sc2cc(NS(=O)(=O)c3cc(OC)ccc3OC)ccc21
InChIInChI=1S/C18H20N2O5S2/c1-4-9-20-14-7-5-12(10-16(14)26-18(20)21)19-27(22,23)17-11-13(24-2)6-8-15(17)25-3/h5-8,10-11,19H,4,9H2,1-3H3
InChIKeyGTJISMRMQMBWLN-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.29
Rot. Bonds7

About 2,5-dimethoxy-N-(2-oxo-3-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide

2,5-dimethoxy-N-(2-oxo-3-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide (PubChem CID 50800156) has the molecular formula C18H20N2O5S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2,5-dimethoxy-N-(2-oxo-3-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethoxy-N-(2-oxo-3-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide
PubChem CID50800156
Molecular FormulaC18H20N2O5S2
Molecular Weight408.50 g/mol
Exact Mass408.08
IUPAC Name2,5-dimethoxy-N-(2-oxo-3-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide
SMILESCCCn1c(=O)sc2cc(NS(=O)(=O)c3cc(OC)ccc3OC)ccc21
InChIInChI=1S/C18H20N2O5S2/c1-4-9-20-14-7-5-12(10-16(14)26-18(20)21)19-27(22,23)17-11-13(24-2)6-8-15(17)25-3/h5-8,10-11,19H,4,9H2,1-3H3
InChIKeyGTJISMRMQMBWLN-UHFFFAOYSA-N
XLogP3.29
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)-2,5-dimethoxybenzenesulfonamide
CID 50800263
5-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methoxybenzenesulfonamide
CID 50800114
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 100548336
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-iodo-4-methoxybenzenesulfonamide
CID 100540988
4-fluoro-3-methyl-N-(2-oxo-3-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50800155
2,5-dimethoxy-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)benzenesulfonamide
CID 16828141
N-(4-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075154
3-ethyl-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100725688
4-methoxy-2,5-dimethyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 100536303
3-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide
CID 100548267
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3,4-dimethylbenzenesulfonamide
CID 50744059
2-oxo-3-propyl-N-[(2,3,4-trimethoxyphenyl)methyl]-1,3-benzothiazole-6-sulfonamide
CID 100737775

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethoxy-N-(2-oxo-3-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide?
The IUPAC name of 2,5-dimethoxy-N-(2-oxo-3-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide (CID 50800156) is 2,5-dimethoxy-N-(2-oxo-3-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide.
What is the SMILES notation for 2,5-dimethoxy-N-(2-oxo-3-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide?
The canonical SMILES for 2,5-dimethoxy-N-(2-oxo-3-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide is CCCn1c(=O)sc2cc(NS(=O)(=O)c3cc(OC)ccc3OC)ccc21.
What is the InChIKey of 2,5-dimethoxy-N-(2-oxo-3-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide?
The InChIKey is GTJISMRMQMBWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S2/c1-4-9-20-14-7-5-12(10-16(14)26-18(20)21)19-27(22,23)17-11-13(24-2)6-8-15(17)25-3/h5-8,10-11,19H,4,9H2,1-3H3.
What are the key properties of 2,5-dimethoxy-N-(2-oxo-3-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide?
2,5-dimethoxy-N-(2-oxo-3-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide has a molecular weight of 408.50 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxy-N-(2-oxo-3-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide is sourced from PubChem (CID 50800156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).