[3-[(2-amino-2-oxo-1-pyridin-4-ylethyl)amino]phenyl] benzenesulfonate

C19H17N3O4S — CID 140968033

IUPAC[3-[(2-amino-2-oxo-1-pyridin-4-ylethyl)amino]phenyl] benzenesulfonate
SMILESNC(=O)C(Nc1cccc(OS(=O)(=O)c2ccccc2)c1)c1ccncc1
InChIInChI=1S/C19H17N3O4S/c20-19(23)18(14-9-11-21-12-10-14)22-15-5-4-6-16(13-15)26-27(24,25)17-7-2-1-3-8-17/h1-13,18,22H,(H2,20,23)
InChIKeyRKCJBWDDDORGQL-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.49
Rot. Bonds7

About [3-[(2-amino-2-oxo-1-pyridin-4-ylethyl)amino]phenyl] benzenesulfonate

[3-[(2-amino-2-oxo-1-pyridin-4-ylethyl)amino]phenyl] benzenesulfonate (PubChem CID 140968033) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is [3-[(2-amino-2-oxo-1-pyridin-4-ylethyl)amino]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[3-[(2-amino-2-oxo-1-pyridin-4-ylethyl)amino]phenyl] benzenesulfonate
PubChem CID140968033
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name[3-[(2-amino-2-oxo-1-pyridin-4-ylethyl)amino]phenyl] benzenesulfonate
SMILESNC(=O)C(Nc1cccc(OS(=O)(=O)c2ccccc2)c1)c1ccncc1
InChIInChI=1S/C19H17N3O4S/c20-19(23)18(14-9-11-21-12-10-14)22-15-5-4-6-16(13-15)26-27(24,25)17-7-2-1-3-8-17/h1-13,18,22H,(H2,20,23)
InChIKeyRKCJBWDDDORGQL-UHFFFAOYSA-N
XLogP2.49
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-[2-(pyridin-4-ylamino)ethylamino]phenyl] benzenesulfonate
CID 23206251
[3-[(3-phenoxysulfonyloxyphenyl)carbamoylamino]phenyl] benzenesulfonate
CID 172733489
bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate
CID 155235085
[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597
(2R)-2-phenyl-2-(3-propan-2-ylanilino)acetamide
CID 33474317
2-anilino-2-phenylacetamide;ethane
CID 142824395
[3-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536675
2-anilino-2-(3-methoxyphenyl)acetamide
CID 54889449
2-phenyl-2-[3-(propan-2-ylcarbamoylamino)anilino]acetamide
CID 51078431
bis[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659632
methyl 3-amino-2-[3-(benzenesulfonyloxy)phenyl]-4-phenylbutanoate
CID 87296862
methyl 2-pyridin-4-yl-2-(pyridin-3-ylamino)acetate
CID 11230271

Frequently Asked Questions

What is the IUPAC name of [3-[(2-amino-2-oxo-1-pyridin-4-ylethyl)amino]phenyl] benzenesulfonate?
The IUPAC name of [3-[(2-amino-2-oxo-1-pyridin-4-ylethyl)amino]phenyl] benzenesulfonate (CID 140968033) is [3-[(2-amino-2-oxo-1-pyridin-4-ylethyl)amino]phenyl] benzenesulfonate.
What is the SMILES notation for [3-[(2-amino-2-oxo-1-pyridin-4-ylethyl)amino]phenyl] benzenesulfonate?
The canonical SMILES for [3-[(2-amino-2-oxo-1-pyridin-4-ylethyl)amino]phenyl] benzenesulfonate is NC(=O)C(Nc1cccc(OS(=O)(=O)c2ccccc2)c1)c1ccncc1.
What is the InChIKey of [3-[(2-amino-2-oxo-1-pyridin-4-ylethyl)amino]phenyl] benzenesulfonate?
The InChIKey is RKCJBWDDDORGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c20-19(23)18(14-9-11-21-12-10-14)22-15-5-4-6-16(13-15)26-27(24,25)17-7-2-1-3-8-17/h1-13,18,22H,(H2,20,23).
What are the key properties of [3-[(2-amino-2-oxo-1-pyridin-4-ylethyl)amino]phenyl] benzenesulfonate?
[3-[(2-amino-2-oxo-1-pyridin-4-ylethyl)amino]phenyl] benzenesulfonate has a molecular weight of 383.43 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-amino-2-oxo-1-pyridin-4-ylethyl)amino]phenyl] benzenesulfonate is sourced from PubChem (CID 140968033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).