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

C21H18N2O6S — CID 21310948

IUPAC3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C=O)cccc2C(=O)O)cc1
InChIInChI=1S/C21H18N2O6S/c1-29-17-7-9-18(10-8-17)30(27,28)23(13-15-4-3-11-22-12-15)20-16(14-24)5-2-6-19(20)21(25)26/h2-12,14H,13H2,1H3,(H,25,26)
InChIKeyRJHPUTUVZMJEPR-UHFFFAOYSA-N
MW426.45 g/mol
LogP3.00
Rot. Bonds8

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

3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid (PubChem CID 21310948) has the molecular formula C21H18N2O6S and a molecular weight of 426.45 g/mol. Its IUPAC name is 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid
PubChem CID21310948
Molecular FormulaC21H18N2O6S
Molecular Weight426.45 g/mol
Exact Mass426.09
IUPAC Name3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C=O)cccc2C(=O)O)cc1
InChIInChI=1S/C21H18N2O6S/c1-29-17-7-9-18(10-8-17)30(27,28)23(13-15-4-3-11-22-12-15)20-16(14-24)5-2-6-19(20)21(25)26/h2-12,14H,13H2,1H3,(H,25,26)
InChIKeyRJHPUTUVZMJEPR-UHFFFAOYSA-N
XLogP3.00
TPSA113.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid
CID 54403109
methyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoate
CID 70055629
hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-8-phenylquinoline-3-carboxylic acid
CID 70072848
tert-butyl 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethoxy)amino]benzoate
CID 142641471
3-tert-butyl-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 18549774
4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 18549761
hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[3-(trifluoromethyl)phenyl]benzoic acid;hydrochloride
CID 70127725
4-methoxy-N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 110360449
7-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 54383718
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-propan-2-yloxybenzoic acid
CID 21310910
N-hydroxy-8-methoxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]quinoline-3-carboxamide
CID 10141426
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(2-hydroxyethoxy)benzoic acid
CID 21310893

Frequently Asked Questions

What is the IUPAC name of 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid?
The IUPAC name of 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid (CID 21310948) is 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid?
The canonical SMILES for 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid is COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C=O)cccc2C(=O)O)cc1.
What is the InChIKey of 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid?
The InChIKey is RJHPUTUVZMJEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6S/c1-29-17-7-9-18(10-8-17)30(27,28)23(13-15-4-3-11-22-12-15)20-16(14-24)5-2-6-19(20)21(25)26/h2-12,14H,13H2,1H3,(H,25,26).
What are the key properties of 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid?
3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid has a molecular weight of 426.45 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 21310948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).