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

C21H20N2O5S — CID 21310878

IUPAC2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cccc2C(=O)O)cc1
InChIInChI=1S/C21H20N2O5S/c1-15-5-3-7-19(21(24)25)20(15)23(14-16-6-4-12-22-13-16)29(26,27)18-10-8-17(28-2)9-11-18/h3-13H,14H2,1-2H3,(H,24,25)
InChIKeyMHDQIQSJIJWMFX-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.49
Rot. Bonds7

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

2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid (PubChem CID 21310878) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid
PubChem CID21310878
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cccc2C(=O)O)cc1
InChIInChI=1S/C21H20N2O5S/c1-15-5-3-7-19(21(24)25)20(15)23(14-16-6-4-12-22-13-16)29(26,27)18-10-8-17(28-2)9-11-18/h3-13H,14H2,1-2H3,(H,24,25)
InChIKeyMHDQIQSJIJWMFX-UHFFFAOYSA-N
XLogP3.49
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid?
The IUPAC name of 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid (CID 21310878) is 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid is COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cccc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid?
The InChIKey is MHDQIQSJIJWMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-15-5-3-7-19(21(24)25)20(15)23(14-16-6-4-12-22-13-16)29(26,27)18-10-8-17(28-2)9-11-18/h3-13H,14H2,1-2H3,(H,24,25).
What are the key properties of 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid?
2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid has a molecular weight of 412.47 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid is sourced from PubChem (CID 21310878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).