2-[benzyl(methyl)amino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid

C23H25N3O4S — CID 53056639

IUPAC2-[benzyl(methyl)amino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid
SMILESCc1cc(C)c(S(=O)(=O)Nc2cnc(N(C)Cc3ccccc3)c(C(=O)O)c2)c(C)c1
InChIInChI=1S/C23H25N3O4S/c1-15-10-16(2)21(17(3)11-15)31(29,30)25-19-12-20(23(27)28)22(24-13-19)26(4)14-18-8-6-5-7-9-18/h5-13,25H,14H2,1-4H3,(H,27,28)
InChIKeyRSMCATNOZYMGID-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.14
Rot. Bonds7

About 2-[benzyl(methyl)amino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid

2-[benzyl(methyl)amino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid (PubChem CID 53056639) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid
PubChem CID53056639
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name2-[benzyl(methyl)amino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid
SMILESCc1cc(C)c(S(=O)(=O)Nc2cnc(N(C)Cc3ccccc3)c(C(=O)O)c2)c(C)c1
InChIInChI=1S/C23H25N3O4S/c1-15-10-16(2)21(17(3)11-15)31(29,30)25-19-12-20(23(27)28)22(24-13-19)26(4)14-18-8-6-5-7-9-18/h5-13,25H,14H2,1-4H3,(H,27,28)
InChIKeyRSMCATNOZYMGID-UHFFFAOYSA-N
XLogP4.14
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[benzyl(methyl)amino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid (CID 53056639) is 2-[benzyl(methyl)amino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[benzyl(methyl)amino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[benzyl(methyl)amino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid is Cc1cc(C)c(S(=O)(=O)Nc2cnc(N(C)Cc3ccccc3)c(C(=O)O)c2)c(C)c1.
What is the InChIKey of 2-[benzyl(methyl)amino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid?
The InChIKey is RSMCATNOZYMGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-15-10-16(2)21(17(3)11-15)31(29,30)25-19-12-20(23(27)28)22(24-13-19)26(4)14-18-8-6-5-7-9-18/h5-13,25H,14H2,1-4H3,(H,27,28).
What are the key properties of 2-[benzyl(methyl)amino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid?
2-[benzyl(methyl)amino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid has a molecular weight of 439.54 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 53056639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).