2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]anilino]acetic acid

C22H20N2O6S — CID 139894948

IUPAC2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]anilino]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)c2ccccc2/C=C\c2ccc[n+]([O-])c2)cc1
InChIInChI=1S/C22H20N2O6S/c1-30-19-10-12-20(13-11-19)31(28,29)24(16-22(25)26)21-7-3-2-6-18(21)9-8-17-5-4-14-23(27)15-17/h2-15H,16H2,1H3,(H,25,26)/b9-8-
InChIKeyVTDQDLBCEWLSQH-HJWRWDBZSA-N
MW440.48 g/mol
LogP2.78
Rot. Bonds8

About 2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]anilino]acetic acid

2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]anilino]acetic acid (PubChem CID 139894948) has the molecular formula C22H20N2O6S and a molecular weight of 440.48 g/mol. Its IUPAC name is 2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]anilino]acetic acid
PubChem CID139894948
Molecular FormulaC22H20N2O6S
Molecular Weight440.48 g/mol
Exact Mass440.10
IUPAC Name2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]anilino]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)c2ccccc2/C=C\c2ccc[n+]([O-])c2)cc1
InChIInChI=1S/C22H20N2O6S/c1-30-19-10-12-20(13-11-19)31(28,29)24(16-22(25)26)21-7-3-2-6-18(21)9-8-17-5-4-14-23(27)15-17/h2-15H,16H2,1H3,(H,25,26)/b9-8-
InChIKeyVTDQDLBCEWLSQH-HJWRWDBZSA-N
XLogP2.78
TPSA110.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]anilino]acetate
CID 139895016
2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-(1-oxidopyridin-1-ium-2-yl)ethenyl]anilino]acetic acid
CID 139895022
2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-pyridin-3-ylethenyl]anilino]acetic acid
CID 139895004
2-[N-(4-methoxyphenyl)sulfonyl-2-[(E)-2-pyridin-4-ylethenyl]anilino]-N,N-dimethylacetamide
CID 139895048
2-[N-(4-methylphenyl)sulfonyl-2-[(E)-2-pyridin-4-ylethenyl]anilino]acetic acid
CID 139894940
N-(2-hydroxyethyl)-4-methoxy-N-[2-[(E)-2-pyridin-4-ylethenyl]phenyl]benzenesulfonamide
CID 10272987
N-hydroxy-2-[N-(4-methylphenyl)sulfonyl-2-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]anilino]acetamide
CID 139894955
2-[(1-hydroxynaphthalen-2-yl)-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 174785200
N-(4-methoxyphenyl)sulfonyl-2-(4-methylpiperazin-1-yl)-N-[2-[2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]acetamide
CID 69341477
N-(4-methoxyphenyl)sulfonyl-N-[2-[(Z)-2-pyridin-4-ylethenyl]phenyl]acetamide
CID 167028467
2-(N-(4-chlorophenyl)sulfonyl-2-methoxyanilino)acetic acid
CID 28590028
2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid
CID 77461035

Frequently Asked Questions

What is the IUPAC name of 2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]anilino]acetic acid?
The IUPAC name of 2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]anilino]acetic acid (CID 139894948) is 2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]anilino]acetic acid.
What is the SMILES notation for 2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]anilino]acetic acid?
The canonical SMILES for 2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]anilino]acetic acid is COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccccc2/C=C\c2ccc[n+]([O-])c2)cc1.
What is the InChIKey of 2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]anilino]acetic acid?
The InChIKey is VTDQDLBCEWLSQH-HJWRWDBZSA-N. The full InChI is InChI=1S/C22H20N2O6S/c1-30-19-10-12-20(13-11-19)31(28,29)24(16-22(25)26)21-7-3-2-6-18(21)9-8-17-5-4-14-23(27)15-17/h2-15H,16H2,1H3,(H,25,26)/b9-8-.
What are the key properties of 2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]anilino]acetic acid?
2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]anilino]acetic acid has a molecular weight of 440.48 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(4-methoxyphenyl)sulfonyl-2-[(Z)-2-(1-oxidopyridin-1-ium-3-yl)ethenyl]anilino]acetic acid is sourced from PubChem (CID 139894948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).