2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoic acid

C22H22N2O5S — CID 21310870

IUPAC2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(C)cc2C(=O)O)cc1
InChIInChI=1S/C22H22N2O5S/c1-15-11-16(2)21(20(12-15)22(25)26)24(14-17-5-4-10-23-13-17)30(27,28)19-8-6-18(29-3)7-9-19/h4-13H,14H2,1-3H3,(H,25,26)
InChIKeyAGERGRQAYFEXEE-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.80
Rot. Bonds7

About 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoic acid

2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoic acid (PubChem CID 21310870) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoic acid
PubChem CID21310870
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(C)cc2C(=O)O)cc1
InChIInChI=1S/C22H22N2O5S/c1-15-11-16(2)21(20(12-15)22(25)26)24(14-17-5-4-10-23-13-17)30(27,28)19-8-6-18(29-3)7-9-19/h4-13H,14H2,1-3H3,(H,25,26)
InChIKeyAGERGRQAYFEXEE-UHFFFAOYSA-N
XLogP3.80
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.80
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]-3,5-dimethylbenzoic acid?
The IUPAC name of 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoic acid (CID 21310870) is 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoic acid is COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(C)cc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoic acid?
The InChIKey is AGERGRQAYFEXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-15-11-16(2)21(20(12-15)22(25)26)24(14-17-5-4-10-23-13-17)30(27,28)19-8-6-18(29-3)7-9-19/h4-13H,14H2,1-3H3,(H,25,26).
What are the key properties of 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoic acid?
2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoic acid has a molecular weight of 426.49 g/mol, XLogP of 3.80, 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]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 21310870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).