2-amino-1-[3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]phenyl]-2-oxoethanesulfonic acid

C15H16N3O5S+ — CID 88773595

IUPAC2-amino-1-[3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]phenyl]-2-oxoethanesulfonic acid
SMILESNC(=O)c1cc[n+](Cc2cccc(C(C(N)=O)S(=O)(=O)O)c2)cc1
InChIInChI=1S/C15H15N3O5S/c16-14(19)11-4-6-18(7-5-11)9-10-2-1-3-12(8-10)13(15(17)20)24(21,22)23/h1-8,13H,9H2,(H4-,16,17,19,20,21,22,23)/p+1
InChIKeyLHXXPVQRDZPHCZ-UHFFFAOYSA-O
MW350.38 g/mol
LogP-0.46
Rot. Bonds6

About 2-amino-1-[3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]phenyl]-2-oxoethanesulfonic acid

2-amino-1-[3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]phenyl]-2-oxoethanesulfonic acid (PubChem CID 88773595) has the molecular formula C15H16N3O5S+ and a molecular weight of 350.38 g/mol. Its IUPAC name is 2-amino-1-[3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]phenyl]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-amino-1-[3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]phenyl]-2-oxoethanesulfonic acid
PubChem CID88773595
Molecular FormulaC15H16N3O5S+
Molecular Weight350.38 g/mol
Exact Mass350.08
IUPAC Name2-amino-1-[3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]phenyl]-2-oxoethanesulfonic acid
SMILESNC(=O)c1cc[n+](Cc2cccc(C(C(N)=O)S(=O)(=O)O)c2)cc1
InChIInChI=1S/C15H15N3O5S/c16-14(19)11-4-6-18(7-5-11)9-10-2-1-3-12(8-10)13(15(17)20)24(21,22)23/h1-8,13H,9H2,(H4-,16,17,19,20,21,22,23)/p+1
InChIKeyLHXXPVQRDZPHCZ-UHFFFAOYSA-O
XLogP-0.46
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-benzylpyridin-1-ium-4-carboxamide iodide
CID 19829097
1-[(3-chlorophenyl)methyl]pyridin-1-ium-3-carboxamide chloride
CID 47105317
1-benzylpyridin-1-ium-3,5-dicarboxamide
CID 23252069
1-[8-(4-carbamoylpyridin-1-ium-1-yl)octyl]pyridin-1-ium-4-carboxamide
CID 101399160
(2S)-2-[3-(2-methylpropyl)phenyl]propanamide
CID 124743513
3-[[3-(difluoromethyl)phenyl]methylamino]benzamide
CID 115526018
1-(1-benzylpyridin-1-ium-4-yl)-2-phenylethanone
CID 54274280
3-(2-methylpropyl)benzamide
CID 23130390
1-benzylpyridin-1-ium-3-carboxamide;1-[(4-carbamoylphenyl)methyl]pyridin-1-ium-3-carboxylic acid;bromide;fluoride
CID 69331520
1-benzylpyridin-1-ium-4-carboxylic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139731584
[(2R)-3,3-dimethylbutan-2-yl] 3-[(4-acetylpyridin-1-ium-1-yl)methyl]benzoate
CID 134419208
4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid
CID 86074431

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]phenyl]-2-oxoethanesulfonic acid?
The IUPAC name of 2-amino-1-[3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]phenyl]-2-oxoethanesulfonic acid (CID 88773595) is 2-amino-1-[3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]phenyl]-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-amino-1-[3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]phenyl]-2-oxoethanesulfonic acid?
The canonical SMILES for 2-amino-1-[3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]phenyl]-2-oxoethanesulfonic acid is NC(=O)c1cc[n+](Cc2cccc(C(C(N)=O)S(=O)(=O)O)c2)cc1.
What is the InChIKey of 2-amino-1-[3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]phenyl]-2-oxoethanesulfonic acid?
The InChIKey is LHXXPVQRDZPHCZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15N3O5S/c16-14(19)11-4-6-18(7-5-11)9-10-2-1-3-12(8-10)13(15(17)20)24(21,22)23/h1-8,13H,9H2,(H4-,16,17,19,20,21,22,23)/p+1.
What are the key properties of 2-amino-1-[3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]phenyl]-2-oxoethanesulfonic acid?
2-amino-1-[3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]phenyl]-2-oxoethanesulfonic acid has a molecular weight of 350.38 g/mol, XLogP of -0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]phenyl]-2-oxoethanesulfonic acid is sourced from PubChem (CID 88773595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).