3-(hydroxycarbamoyl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid

C21H19N3O7S — CID 10182848

IUPAC3-(hydroxycarbamoyl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)O)cccc2C(=O)NO)cc1
InChIInChI=1S/C21H19N3O7S/c1-31-15-7-9-16(10-8-15)32(29,30)24(13-14-4-3-11-22-12-14)19-17(20(25)23-28)5-2-6-18(19)21(26)27/h2-12,28H,13H2,1H3,(H,23,25)(H,26,27)
InChIKeyFQHRHYJVPXNMSP-UHFFFAOYSA-N
MW457.46 g/mol
LogP2.30
Rot. Bonds8

About 3-(hydroxycarbamoyl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid

3-(hydroxycarbamoyl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid (PubChem CID 10182848) has the molecular formula C21H19N3O7S and a molecular weight of 457.46 g/mol. Its IUPAC name is 3-(hydroxycarbamoyl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name3-(hydroxycarbamoyl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid
PubChem CID10182848
Molecular FormulaC21H19N3O7S
Molecular Weight457.46 g/mol
Exact Mass457.09
IUPAC Name3-(hydroxycarbamoyl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)O)cccc2C(=O)NO)cc1
InChIInChI=1S/C21H19N3O7S/c1-31-15-7-9-16(10-8-15)32(29,30)24(13-14-4-3-11-22-12-14)19-17(20(25)23-28)5-2-6-18(19)21(26)27/h2-12,28H,13H2,1H3,(H,23,25)(H,26,27)
InChIKeyFQHRHYJVPXNMSP-UHFFFAOYSA-N
XLogP2.30
TPSA146.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxycarbamoyl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid?
The IUPAC name of 3-(hydroxycarbamoyl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid (CID 10182848) is 3-(hydroxycarbamoyl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 3-(hydroxycarbamoyl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid?
The canonical SMILES for 3-(hydroxycarbamoyl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid is COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)O)cccc2C(=O)NO)cc1.
What is the InChIKey of 3-(hydroxycarbamoyl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid?
The InChIKey is FQHRHYJVPXNMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O7S/c1-31-15-7-9-16(10-8-15)32(29,30)24(13-14-4-3-11-22-12-14)19-17(20(25)23-28)5-2-6-18(19)21(26)27/h2-12,28H,13H2,1H3,(H,23,25)(H,26,27).
What are the key properties of 3-(hydroxycarbamoyl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid?
3-(hydroxycarbamoyl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid has a molecular weight of 457.46 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxycarbamoyl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 10182848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).