3-[[4-[(2R)-2-amino-4-methylpentoxy]-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]benzoic acid

C26H31N3O5S — CID 163243501

IUPAC3-[[4-[(2R)-2-amino-4-methylpentoxy]-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]benzoic acid
SMILESCc1cccc(C)c1-c1cc(OC[C@H](N)CC(C)C)cc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C26H31N3O5S/c1-16(2)11-20(27)15-34-21-13-23(25-17(3)7-5-8-18(25)4)28-24(14-21)29-35(32,33)22-10-6-9-19(12-22)26(30)31/h5-10,12-14,16,20H,11,15,27H2,1-4H3,(H,28,29)(H,30,31)/t20-/m1/s1
InChIKeyPXRYCGMCGJHYTD-HXUWFJFHSA-N
MW497.62 g/mol
LogP4.62
Rot. Bonds10

About 3-[[4-[(2R)-2-amino-4-methylpentoxy]-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]benzoic acid

3-[[4-[(2R)-2-amino-4-methylpentoxy]-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]benzoic acid (PubChem CID 163243501) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is 3-[[4-[(2R)-2-amino-4-methylpentoxy]-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(2R)-2-amino-4-methylpentoxy]-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]benzoic acid
PubChem CID163243501
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC Name3-[[4-[(2R)-2-amino-4-methylpentoxy]-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]benzoic acid
SMILESCc1cccc(C)c1-c1cc(OC[C@H](N)CC(C)C)cc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C26H31N3O5S/c1-16(2)11-20(27)15-34-21-13-23(25-17(3)7-5-8-18(25)4)28-24(14-21)29-35(32,33)22-10-6-9-19(12-22)26(30)31/h5-10,12-14,16,20H,11,15,27H2,1-4H3,(H,28,29)(H,30,31)/t20-/m1/s1
InChIKeyPXRYCGMCGJHYTD-HXUWFJFHSA-N
XLogP4.62
TPSA131.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[(2R)-2-amino-4-methylpentoxy]-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]benzoic acid with MolForge

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Related Compounds

3-[[6-(2,6-dimethylphenyl)-4-[(2R)-4-methyl-2-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]amino]pentoxy]-2-pyridinyl]sulfamoyl]benzoic acid
CID 163245228
4-(2-amino-4-methylpentoxy)-6-(2,6-dimethylphenyl)-N-methylsulfanylpyridin-2-amine
CID 163245720
3-[[4-[(2R)-2-amino-4-fluoro-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163244330
3-[[4-[(2R)-2-amino-3-cyclopropyloxypropoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 169093371
3-[[4-[(3R)-3-amino-5-methylhexyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzamide
CID 174150491
3-[[4-[(2R)-2-amino-3-cyclopropylpropoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243722
3-[[4-[(2R)-2-amino-3-ethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 169233172
3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-(2-methyl-6-propan-2-ylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243973
3-[[4-[2-amino-3-[1-(trifluoromethyl)cyclopropyl]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163245354
3-[[4-[(2R)-2-[(4-bromophenyl)methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163244685
3-[[4-[(2R)-2-amino-3-(oxan-4-yl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 176655760
6-[[6-(2,6-dimethylphenyl)-4-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]-2-pyridinyl]sulfamoyl]pyridine-2-carboxylic acid
CID 163245522

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2R)-2-amino-4-methylpentoxy]-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[4-[(2R)-2-amino-4-methylpentoxy]-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]benzoic acid (CID 163243501) is 3-[[4-[(2R)-2-amino-4-methylpentoxy]-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[4-[(2R)-2-amino-4-methylpentoxy]-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[4-[(2R)-2-amino-4-methylpentoxy]-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]benzoic acid is Cc1cccc(C)c1-c1cc(OC[C@H](N)CC(C)C)cc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[[4-[(2R)-2-amino-4-methylpentoxy]-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]benzoic acid?
The InChIKey is PXRYCGMCGJHYTD-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-16(2)11-20(27)15-34-21-13-23(25-17(3)7-5-8-18(25)4)28-24(14-21)29-35(32,33)22-10-6-9-19(12-22)26(30)31/h5-10,12-14,16,20H,11,15,27H2,1-4H3,(H,28,29)(H,30,31)/t20-/m1/s1.
What are the key properties of 3-[[4-[(2R)-2-amino-4-methylpentoxy]-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]benzoic acid?
3-[[4-[(2R)-2-amino-4-methylpentoxy]-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]benzoic acid has a molecular weight of 497.62 g/mol, XLogP of 4.62, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2R)-2-amino-4-methylpentoxy]-6-(2,6-dimethylphenyl)-2-pyridinyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 163243501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).