N-[2-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]phenyl]-1-oxidopyridin-1-ium-4-carboxamide

C21H20N4O6S — CID 139894958

IUPACN-[2-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]phenyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(CC(N)=O)c2ccccc2NC(=O)c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/C21H20N4O6S/c1-31-16-6-8-17(9-7-16)32(29,30)25(14-20(22)26)19-5-3-2-4-18(19)23-21(27)15-10-12-24(28)13-11-15/h2-13H,14H2,1H3,(H2,22,26)(H,23,27)
InChIKeyJWJWKDYRJYWMQN-UHFFFAOYSA-N
MW456.48 g/mol
LogP1.26
Rot. Bonds8

About N-[2-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]phenyl]-1-oxidopyridin-1-ium-4-carboxamide

N-[2-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]phenyl]-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 139894958) has the molecular formula C21H20N4O6S and a molecular weight of 456.48 g/mol. Its IUPAC name is N-[2-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]phenyl]-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]phenyl]-1-oxidopyridin-1-ium-4-carboxamide
PubChem CID139894958
Molecular FormulaC21H20N4O6S
Molecular Weight456.48 g/mol
Exact Mass456.11
IUPAC NameN-[2-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]phenyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(CC(N)=O)c2ccccc2NC(=O)c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/C21H20N4O6S/c1-31-16-6-8-17(9-7-16)32(29,30)25(14-20(22)26)19-5-3-2-4-18(19)23-21(27)15-10-12-24(28)13-11-15/h2-13H,14H2,1H3,(H2,22,26)(H,23,27)
InChIKeyJWJWKDYRJYWMQN-UHFFFAOYSA-N
XLogP1.26
TPSA145.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[N-(4-methoxyphenyl)sulfonyl-2-(pyridine-4-carbonylamino)anilino]acetic acid
CID 139895047
2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetamide
CID 177380626
2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)-N-(2-methylphenyl)acetamide
CID 53280467
3-[2-[2-[3-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]-N-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]phenyl]propanamide
CID 175679074
2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)-N-methylacetamide
CID 1310802
N-[2-[(4-methoxyphenyl)sulfonylamino]phenyl]benzamide
CID 15294862
N-[2-[acetyl(methyl)amino]phenyl]-4-methoxybenzamide
CID 113093757
2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1203964
N-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]phenyl]-2-(4-ethylpyrazin-1-yl)acetamide
CID 164513526
N-butan-2-yl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 2943245
N-tert-butyl-2-[[2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 30276214
2-[[2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbenzamide
CID 30271198

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]phenyl]-1-oxidopyridin-1-ium-4-carboxamide?
The IUPAC name of N-[2-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]phenyl]-1-oxidopyridin-1-ium-4-carboxamide (CID 139894958) is N-[2-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]phenyl]-1-oxidopyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-[2-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]phenyl]-1-oxidopyridin-1-ium-4-carboxamide?
The canonical SMILES for N-[2-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]phenyl]-1-oxidopyridin-1-ium-4-carboxamide is COc1ccc(S(=O)(=O)N(CC(N)=O)c2ccccc2NC(=O)c2cc[n+]([O-])cc2)cc1.
What is the InChIKey of N-[2-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]phenyl]-1-oxidopyridin-1-ium-4-carboxamide?
The InChIKey is JWJWKDYRJYWMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O6S/c1-31-16-6-8-17(9-7-16)32(29,30)25(14-20(22)26)19-5-3-2-4-18(19)23-21(27)15-10-12-24(28)13-11-15/h2-13H,14H2,1H3,(H2,22,26)(H,23,27).
What are the key properties of N-[2-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]phenyl]-1-oxidopyridin-1-ium-4-carboxamide?
N-[2-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]phenyl]-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 456.48 g/mol, XLogP of 1.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]phenyl]-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 139894958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).