3-[[2-methoxy-5-(2-methylbutan-2-yl)-3-pyridinyl]sulfinamoyl]benzoic acid

C18H22N2O4S — CID 166909074

IUPAC3-[[2-methoxy-5-(2-methylbutan-2-yl)-3-pyridinyl]sulfinamoyl]benzoic acid
SMILESCCC(C)(C)c1cnc(OC)c(NS(=O)c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C18H22N2O4S/c1-5-18(2,3)13-10-15(16(24-4)19-11-13)20-25(23)14-8-6-7-12(9-14)17(21)22/h6-11,20H,5H2,1-4H3,(H,21,22)
InChIKeyHVQCVSBWMFCTFC-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.61
Rot. Bonds7

About 3-[[2-methoxy-5-(2-methylbutan-2-yl)-3-pyridinyl]sulfinamoyl]benzoic acid

3-[[2-methoxy-5-(2-methylbutan-2-yl)-3-pyridinyl]sulfinamoyl]benzoic acid (PubChem CID 166909074) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 3-[[2-methoxy-5-(2-methylbutan-2-yl)-3-pyridinyl]sulfinamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-methoxy-5-(2-methylbutan-2-yl)-3-pyridinyl]sulfinamoyl]benzoic acid
PubChem CID166909074
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name3-[[2-methoxy-5-(2-methylbutan-2-yl)-3-pyridinyl]sulfinamoyl]benzoic acid
SMILESCCC(C)(C)c1cnc(OC)c(NS(=O)c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C18H22N2O4S/c1-5-18(2,3)13-10-15(16(24-4)19-11-13)20-25(23)14-8-6-7-12(9-14)17(21)22/h6-11,20H,5H2,1-4H3,(H,21,22)
InChIKeyHVQCVSBWMFCTFC-UHFFFAOYSA-N
XLogP3.61
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[2-methoxy-5-(2-methylbutan-2-yl)-3-pyridinyl]sulfinamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(5-amino-2-methoxy-3-pyridinyl)sulfinamoyl]-2-methoxybenzoic acid
CID 166909251
2-fluoro-5-[[2-methoxy-5-(methylamino)-3-pyridinyl]sulfinamoyl]benzoic acid
CID 166909297
3-[3-(2-ethylbut-1-enylimino)-3-methoxyprop-1-en-2-yl]sulfinamoylbenzoic acid
CID 166909252
3-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]benzoic acid
CID 104794335
3-[[3-[(4-methylphenyl)carbamoyl]phenyl]sulfinylamino]benzoic acid
CID 143631306
3-carboxybenzenesulfinate;tungsten
CID 58105249
5,6-dimethoxypyridine-3-carboxylic acid
CID 12563086
3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid
CID 103230071
3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid
CID 116989106
2-bromo-N-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide
CID 535995
6-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid
CID 102239387
3-[2-(4-methoxyanilino)ethoxy]benzoic acid
CID 103234904

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methoxy-5-(2-methylbutan-2-yl)-3-pyridinyl]sulfinamoyl]benzoic acid?
The IUPAC name of 3-[[2-methoxy-5-(2-methylbutan-2-yl)-3-pyridinyl]sulfinamoyl]benzoic acid (CID 166909074) is 3-[[2-methoxy-5-(2-methylbutan-2-yl)-3-pyridinyl]sulfinamoyl]benzoic acid.
What is the SMILES notation for 3-[[2-methoxy-5-(2-methylbutan-2-yl)-3-pyridinyl]sulfinamoyl]benzoic acid?
The canonical SMILES for 3-[[2-methoxy-5-(2-methylbutan-2-yl)-3-pyridinyl]sulfinamoyl]benzoic acid is CCC(C)(C)c1cnc(OC)c(NS(=O)c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[[2-methoxy-5-(2-methylbutan-2-yl)-3-pyridinyl]sulfinamoyl]benzoic acid?
The InChIKey is HVQCVSBWMFCTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-5-18(2,3)13-10-15(16(24-4)19-11-13)20-25(23)14-8-6-7-12(9-14)17(21)22/h6-11,20H,5H2,1-4H3,(H,21,22).
What are the key properties of 3-[[2-methoxy-5-(2-methylbutan-2-yl)-3-pyridinyl]sulfinamoyl]benzoic acid?
3-[[2-methoxy-5-(2-methylbutan-2-yl)-3-pyridinyl]sulfinamoyl]benzoic acid has a molecular weight of 362.45 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methoxy-5-(2-methylbutan-2-yl)-3-pyridinyl]sulfinamoyl]benzoic acid is sourced from PubChem (CID 166909074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).