2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoic acid

C21H20N2O5S — CID 70052147

IUPAC2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)c2ncccc2CNc2c(C)cccc2C(=O)O)cc1
InChIInChI=1S/C21H20N2O5S/c1-14-5-3-7-18(21(24)25)19(14)23-13-15-6-4-12-22-20(15)29(26,27)17-10-8-16(28-2)9-11-17/h3-12,23H,13H2,1-2H3,(H,24,25)
InChIKeyGMQYNIFISIJABB-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.54
Rot. Bonds7

About 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoic acid

2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoic acid (PubChem CID 70052147) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoic acid
PubChem CID70052147
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)c2ncccc2CNc2c(C)cccc2C(=O)O)cc1
InChIInChI=1S/C21H20N2O5S/c1-14-5-3-7-18(21(24)25)19(14)23-13-15-6-4-12-22-20(15)29(26,27)17-10-8-16(28-2)9-11-17/h3-12,23H,13H2,1-2H3,(H,24,25)
InChIKeyGMQYNIFISIJABB-UHFFFAOYSA-N
XLogP3.54
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.54
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-methylbenzoic acid?
The IUPAC name of 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoic acid (CID 70052147) is 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoic acid?
The canonical SMILES for 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoic acid is COc1ccc(S(=O)(=O)c2ncccc2CNc2c(C)cccc2C(=O)O)cc1.
What is the InChIKey of 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoic acid?
The InChIKey is GMQYNIFISIJABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-14-5-3-7-18(21(24)25)19(14)23-13-15-6-4-12-22-20(15)29(26,27)17-10-8-16(28-2)9-11-17/h3-12,23H,13H2,1-2H3,(H,24,25).
What are the key properties of 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoic acid?
2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoic acid has a molecular weight of 412.47 g/mol, XLogP of 3.54, 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-methylbenzoic acid is sourced from PubChem (CID 70052147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).