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

C22H22N2O5S — CID 70114661

IUPAC2-[[(4-methoxyphenyl)sulfonyl-pyridin-3-ylmethyl]amino]-3,5-dimethylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)C(Nc2c(C)cc(C)cc2C(=O)O)c2cccnc2)cc1
InChIInChI=1S/C22H22N2O5S/c1-14-11-15(2)20(19(12-14)22(25)26)24-21(16-5-4-10-23-13-16)30(27,28)18-8-6-17(29-3)7-9-18/h4-13,21,24H,1-3H3,(H,25,26)
InChIKeyIFPNVHGIWJPZQM-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.99
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 70114661) 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 CID70114661
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)C(Nc2c(C)cc(C)cc2C(=O)O)c2cccnc2)cc1
InChIInChI=1S/C22H22N2O5S/c1-14-11-15(2)20(19(12-14)22(25)26)24-21(16-5-4-10-23-13-16)30(27,28)18-8-6-17(29-3)7-9-18/h4-13,21,24H,1-3H3,(H,25,26)
InChIKeyIFPNVHGIWJPZQM-UHFFFAOYSA-N
XLogP3.99
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 ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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 22322136
4-[[(4-methoxyphenyl)sulfonyl-pyridin-3-ylmethyl]amino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 18549777
2-(4-methoxyphenyl)-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]acetamide
CID 40794316
N-[(2R)-2-(4-methoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]-4-methylbenzamide
CID 9156766
N-[(2S)-2-(4-methoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]-2-methylpropanamide
CID 9156623
N'-[(2S)-2-(4-methoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]-N-(2-methylpropyl)oxamide
CID 9156975
N-[2-(4-methoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]-1-(4-methylphenyl)methanesulfonamide
CID 21002175
methyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoate
CID 70055629
2-(4-methoxyphenyl)sulfonyl-2-pyridin-3-ylethanamine;dihydrochloride
CID 20982708
N'-[(2S)-2-(4-methoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]-N-propyloxamide
CID 9156929
N-[(2R)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-4-methoxybenzamide
CID 38997861
4-bromo-N-[(2R)-2-(4-methoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]benzamide
CID 42272378

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 70114661) 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)C(Nc2c(C)cc(C)cc2C(=O)O)c2cccnc2)cc1.
What is the InChIKey of 2-[[(4-methoxyphenyl)sulfonyl-pyridin-3-ylmethyl]amino]-3,5-dimethylbenzoic acid?
The InChIKey is IFPNVHGIWJPZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-14-11-15(2)20(19(12-14)22(25)26)24-21(16-5-4-10-23-13-16)30(27,28)18-8-6-17(29-3)7-9-18/h4-13,21,24H,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 3.99, 7 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]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 70114661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).