2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3,5-dimethylbenzoic acid

C22H22N2O5S — CID 70052197

IUPAC2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3,5-dimethylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)c2ncccc2CNc2c(C)cc(C)cc2C(=O)O)cc1
InChIInChI=1S/C22H22N2O5S/c1-14-11-15(2)20(19(12-14)22(25)26)24-13-16-5-4-10-23-21(16)30(27,28)18-8-6-17(29-3)7-9-18/h4-12,24H,13H2,1-3H3,(H,25,26)
InChIKeyYFWMNBYJNLWZIW-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.85
Rot. Bonds7

About 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3,5-dimethylbenzoic acid

2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3,5-dimethylbenzoic acid (PubChem CID 70052197) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3,5-dimethylbenzoic acid
PubChem CID70052197
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3,5-dimethylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)c2ncccc2CNc2c(C)cc(C)cc2C(=O)O)cc1
InChIInChI=1S/C22H22N2O5S/c1-14-11-15(2)20(19(12-14)22(25)26)24-13-16-5-4-10-23-21(16)30(27,28)18-8-6-17(29-3)7-9-18/h4-12,24H,13H2,1-3H3,(H,25,26)
InChIKeyYFWMNBYJNLWZIW-UHFFFAOYSA-N
XLogP3.85
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3,5-dimethylbenzoic acid?
The IUPAC name of 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3,5-dimethylbenzoic acid (CID 70052197) is 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3,5-dimethylbenzoic acid?
The canonical SMILES for 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3,5-dimethylbenzoic acid is COc1ccc(S(=O)(=O)c2ncccc2CNc2c(C)cc(C)cc2C(=O)O)cc1.
What is the InChIKey of 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3,5-dimethylbenzoic acid?
The InChIKey is YFWMNBYJNLWZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-14-11-15(2)20(19(12-14)22(25)26)24-13-16-5-4-10-23-21(16)30(27,28)18-8-6-17(29-3)7-9-18/h4-12,24H,13H2,1-3H3,(H,25,26).
What are the key properties of 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3,5-dimethylbenzoic acid?
2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3,5-dimethylbenzoic acid has a molecular weight of 426.49 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 70052197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).