4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid

C13H13N3O4S — CID 127560849

IUPAC4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H13N3O4S/c17-13(15-9-10-2-1-7-14-8-10)16-11-3-5-12(6-4-11)21(18,19)20/h1-8H,9H2,(H2,15,16,17)(H,18,19,20)
InChIKeyGNHRANIGOAQQFG-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.65
Rot. Bonds4

About 4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid

4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid (PubChem CID 127560849) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid.

Molecular Properties

Compound Name4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
PubChem CID127560849
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H13N3O4S/c17-13(15-9-10-2-1-7-14-8-10)16-11-3-5-12(6-4-11)21(18,19)20/h1-8H,9H2,(H2,15,16,17)(H,18,19,20)
InChIKeyGNHRANIGOAQQFG-UHFFFAOYSA-N
XLogP1.65
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(pyridin-3-ylmethyl)-3-(4-thiomorpholin-4-ylsulfonylphenyl)urea
CID 66610991
1-(4-iodophenyl)-3-(pyridin-3-ylmethyl)urea
CID 47125675
1-[4-(3,5-dichlorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610083
azane;1-phenyl-3-(pyridin-3-ylmethyl)urea
CID 175504411
1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 149068915
1-[4-[(2-methyl-3-pyridinyl)sulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610637
1-[4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610827
1-[4-[hydroxy(oxido)amino]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 163182359
1-[4-(8-azabicyclo[3.2.1]octan-8-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610981
1-[4-(3,4-dimethylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;formamide
CID 174859063
1-(4-acetylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 17280574
1-[4-(2,4-dihydroxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 155095771

Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid?
The IUPAC name of 4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid (CID 127560849) is 4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid.
What is the SMILES notation for 4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid?
The canonical SMILES for 4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid is O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid?
The InChIKey is GNHRANIGOAQQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c17-13(15-9-10-2-1-7-14-8-10)16-11-3-5-12(6-4-11)21(18,19)20/h1-8H,9H2,(H2,15,16,17)(H,18,19,20).
What are the key properties of 4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid?
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid has a molecular weight of 307.33 g/mol, XLogP of 1.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid is sourced from PubChem (CID 127560849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).