3-[3-(2-ethylbut-1-enylimino)-3-methoxyprop-1-en-2-yl]sulfinamoylbenzoic acid

C17H22N2O4S — CID 166909252

IUPAC3-[3-(2-ethylbut-1-enylimino)-3-methoxyprop-1-en-2-yl]sulfinamoylbenzoic acid
SMILESC=C(NS(=O)c1cccc(C(=O)O)c1)/C(=N/C=C(CC)CC)OC
InChIInChI=1S/C17H22N2O4S/c1-5-13(6-2)11-18-16(23-4)12(3)19-24(22)15-9-7-8-14(10-15)17(20)21/h7-11,19H,3,5-6H2,1-2,4H3,(H,20,21)/b18-16-
InChIKeyRLXBEQFNKWHEMS-VLGSPTGOSA-N
MW350.44 g/mol
LogP3.26
Rot. Bonds8

About 3-[3-(2-ethylbut-1-enylimino)-3-methoxyprop-1-en-2-yl]sulfinamoylbenzoic acid

3-[3-(2-ethylbut-1-enylimino)-3-methoxyprop-1-en-2-yl]sulfinamoylbenzoic acid (PubChem CID 166909252) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 3-[3-(2-ethylbut-1-enylimino)-3-methoxyprop-1-en-2-yl]sulfinamoylbenzoic acid.

Molecular Properties

Compound Name3-[3-(2-ethylbut-1-enylimino)-3-methoxyprop-1-en-2-yl]sulfinamoylbenzoic acid
PubChem CID166909252
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name3-[3-(2-ethylbut-1-enylimino)-3-methoxyprop-1-en-2-yl]sulfinamoylbenzoic acid
SMILESC=C(NS(=O)c1cccc(C(=O)O)c1)/C(=N/C=C(CC)CC)OC
InChIInChI=1S/C17H22N2O4S/c1-5-13(6-2)11-18-16(23-4)12(3)19-24(22)15-9-7-8-14(10-15)17(20)21/h7-11,19H,3,5-6H2,1-2,4H3,(H,20,21)/b18-16-
InChIKeyRLXBEQFNKWHEMS-VLGSPTGOSA-N
XLogP3.26
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[2-methoxy-5-(2-methylbutan-2-yl)-3-pyridinyl]sulfinamoyl]benzoic acid
CID 166909074
3-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]benzoic acid
CID 104794335
3-carboxybenzenesulfinate;tungsten
CID 58105249
benzene-1,3-dicarboxylic acid;ethane-1,2-diol;terephthalic acid
CID 23364686
3-(2-ethoxyethylamino)benzoic acid
CID 102822375
benzene-1,3-dicarboxylic acid;formaldehyde
CID 159467147
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
benzoic acid;ethyl formate
CID 158867459
benzoic acid;bis(methyl 2-methylprop-2-enoate)
CID 91475407
4-(3-methoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 175290504
3-aminobenzoic acid;ethoxyethane
CID 70021717
methyl 3-chlorosulfinylbenzoate
CID 130946697

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-ethylbut-1-enylimino)-3-methoxyprop-1-en-2-yl]sulfinamoylbenzoic acid?
The IUPAC name of 3-[3-(2-ethylbut-1-enylimino)-3-methoxyprop-1-en-2-yl]sulfinamoylbenzoic acid (CID 166909252) is 3-[3-(2-ethylbut-1-enylimino)-3-methoxyprop-1-en-2-yl]sulfinamoylbenzoic acid.
What is the SMILES notation for 3-[3-(2-ethylbut-1-enylimino)-3-methoxyprop-1-en-2-yl]sulfinamoylbenzoic acid?
The canonical SMILES for 3-[3-(2-ethylbut-1-enylimino)-3-methoxyprop-1-en-2-yl]sulfinamoylbenzoic acid is C=C(NS(=O)c1cccc(C(=O)O)c1)/C(=N/C=C(CC)CC)OC.
What is the InChIKey of 3-[3-(2-ethylbut-1-enylimino)-3-methoxyprop-1-en-2-yl]sulfinamoylbenzoic acid?
The InChIKey is RLXBEQFNKWHEMS-VLGSPTGOSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-5-13(6-2)11-18-16(23-4)12(3)19-24(22)15-9-7-8-14(10-15)17(20)21/h7-11,19H,3,5-6H2,1-2,4H3,(H,20,21)/b18-16-.
What are the key properties of 3-[3-(2-ethylbut-1-enylimino)-3-methoxyprop-1-en-2-yl]sulfinamoylbenzoic acid?
3-[3-(2-ethylbut-1-enylimino)-3-methoxyprop-1-en-2-yl]sulfinamoylbenzoic acid has a molecular weight of 350.44 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-ethylbut-1-enylimino)-3-methoxyprop-1-en-2-yl]sulfinamoylbenzoic acid is sourced from PubChem (CID 166909252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).