2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzene-1,3-dicarboxylic acid

C21H18N2O7S — CID 21310884

IUPAC2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzene-1,3-dicarboxylic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)O)cccc2C(=O)O)cc1
InChIInChI=1S/C21H18N2O7S/c1-30-15-7-9-16(10-8-15)31(28,29)23(13-14-4-3-11-22-12-14)19-17(20(24)25)5-2-6-18(19)21(26)27/h2-12H,13H2,1H3,(H,24,25)(H,26,27)
InChIKeyYNWSMJUIHLPZOS-UHFFFAOYSA-N
MW442.45 g/mol
LogP2.88
Rot. Bonds8

About 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzene-1,3-dicarboxylic acid

2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzene-1,3-dicarboxylic acid (PubChem CID 21310884) has the molecular formula C21H18N2O7S and a molecular weight of 442.45 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzene-1,3-dicarboxylic acid
PubChem CID21310884
Molecular FormulaC21H18N2O7S
Molecular Weight442.45 g/mol
Exact Mass442.08
IUPAC Name2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzene-1,3-dicarboxylic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)O)cccc2C(=O)O)cc1
InChIInChI=1S/C21H18N2O7S/c1-30-15-7-9-16(10-8-15)31(28,29)23(13-14-4-3-11-22-12-14)19-17(20(24)25)5-2-6-18(19)21(26)27/h2-12H,13H2,1H3,(H,24,25)(H,26,27)
InChIKeyYNWSMJUIHLPZOS-UHFFFAOYSA-N
XLogP2.88
TPSA134.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzene-1,3-dicarboxylic acid (CID 21310884) is 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzene-1,3-dicarboxylic acid is COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)O)cccc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzene-1,3-dicarboxylic acid?
The InChIKey is YNWSMJUIHLPZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O7S/c1-30-15-7-9-16(10-8-15)31(28,29)23(13-14-4-3-11-22-12-14)19-17(20(24)25)5-2-6-18(19)21(26)27/h2-12H,13H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzene-1,3-dicarboxylic acid?
2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzene-1,3-dicarboxylic acid has a molecular weight of 442.45 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 21310884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).