2-[benzyl(methyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid

C23H25N3O4S — CID 53024608

IUPAC2-[benzyl(methyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid
SMILESCC(C)c1ccc(S(=O)(=O)Nc2cnc(N(C)Cc3ccccc3)c(C(=O)O)c2)cc1
InChIInChI=1S/C23H25N3O4S/c1-16(2)18-9-11-20(12-10-18)31(29,30)25-19-13-21(23(27)28)22(24-14-19)26(3)15-17-7-5-4-6-8-17/h4-14,16,25H,15H2,1-3H3,(H,27,28)
InChIKeyOTFXSWREIIFUIJ-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.34
Rot. Bonds8

About 2-[benzyl(methyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid

2-[benzyl(methyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid (PubChem CID 53024608) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid
PubChem CID53024608
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name2-[benzyl(methyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid
SMILESCC(C)c1ccc(S(=O)(=O)Nc2cnc(N(C)Cc3ccccc3)c(C(=O)O)c2)cc1
InChIInChI=1S/C23H25N3O4S/c1-16(2)18-9-11-20(12-10-18)31(29,30)25-19-13-21(23(27)28)22(24-14-19)26(3)15-17-7-5-4-6-8-17/h4-14,16,25H,15H2,1-3H3,(H,27,28)
InChIKeyOTFXSWREIIFUIJ-UHFFFAOYSA-N
XLogP4.34
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl(methyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054436
2-[benzyl(methyl)amino]-5-[(3-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 53024612
2-[benzyl(butyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054670
2-[benzyl(methyl)amino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 53056639
2-(dipropylamino)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054482
2-[benzyl(ethyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 53001970
2-[benzyl(methyl)amino]-5-[(5-bromothiophen-2-yl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054439
2-(azocan-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 53024798
2-[benzyl(butyl)amino]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054660
2-[2-[3-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68691582
5-[(4-acetylphenyl)sulfonylamino]-2-(dimethylamino)pyridine-3-carboxylic acid
CID 53056717
2-[benzyl(methyl)amino]-5-[(2-methylbenzoyl)amino]pyridine-3-carboxylic acid
CID 53094025

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[benzyl(methyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid (CID 53024608) is 2-[benzyl(methyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[benzyl(methyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[benzyl(methyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid is CC(C)c1ccc(S(=O)(=O)Nc2cnc(N(C)Cc3ccccc3)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-[benzyl(methyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid?
The InChIKey is OTFXSWREIIFUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-16(2)18-9-11-20(12-10-18)31(29,30)25-19-13-21(23(27)28)22(24-14-19)26(3)15-17-7-5-4-6-8-17/h4-14,16,25H,15H2,1-3H3,(H,27,28).
What are the key properties of 2-[benzyl(methyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid?
2-[benzyl(methyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid has a molecular weight of 439.54 g/mol, XLogP of 4.34, 8 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-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 53024608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).