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

C23H24N2O5S — CID 21310982

IUPAC5-ethyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid
SMILESCCc1cc(C)c(N(Cc2cccnc2)S(=O)(=O)c2ccc(OC)cc2)c(C(=O)O)c1
InChIInChI=1S/C23H24N2O5S/c1-4-17-12-16(2)22(21(13-17)23(26)27)25(15-18-6-5-11-24-14-18)31(28,29)20-9-7-19(30-3)8-10-20/h5-14H,4,15H2,1-3H3,(H,26,27)
InChIKeyFHPJNZCGJZRQDJ-UHFFFAOYSA-N
MW440.52 g/mol
LogP4.05
Rot. Bonds8

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

5-ethyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid (PubChem CID 21310982) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is 5-ethyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name5-ethyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid
PubChem CID21310982
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name5-ethyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid
SMILESCCc1cc(C)c(N(Cc2cccnc2)S(=O)(=O)c2ccc(OC)cc2)c(C(=O)O)c1
InChIInChI=1S/C23H24N2O5S/c1-4-17-12-16(2)22(21(13-17)23(26)27)25(15-18-6-5-11-24-14-18)31(28,29)20-9-7-19(30-3)8-10-20/h5-14H,4,15H2,1-3H3,(H,26,27)
InChIKeyFHPJNZCGJZRQDJ-UHFFFAOYSA-N
XLogP4.05
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid?
The IUPAC name of 5-ethyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid (CID 21310982) is 5-ethyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid.
What is the SMILES notation for 5-ethyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid?
The canonical SMILES for 5-ethyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid is CCc1cc(C)c(N(Cc2cccnc2)S(=O)(=O)c2ccc(OC)cc2)c(C(=O)O)c1.
What is the InChIKey of 5-ethyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid?
The InChIKey is FHPJNZCGJZRQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-4-17-12-16(2)22(21(13-17)23(26)27)25(15-18-6-5-11-24-14-18)31(28,29)20-9-7-19(30-3)8-10-20/h5-14H,4,15H2,1-3H3,(H,26,27).
What are the key properties of 5-ethyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid?
5-ethyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid has a molecular weight of 440.52 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid is sourced from PubChem (CID 21310982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).