2-[1-[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]butan-2-ylamino]pyridine-3-carboxylic acid

C27H28N4O5S — CID 69181834

IUPAC2-[1-[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]butan-2-ylamino]pyridine-3-carboxylic acid
SMILESCCC(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1)Nc1ncccc1C(=O)O
InChIInChI=1S/C27H28N4O5S/c1-4-21(29-25-23(27(32)33)9-7-15-28-25)16-19-11-13-20(14-12-19)22-8-5-6-10-24(22)37(34,35)31-26-17(2)18(3)30-36-26/h5-15,21,31H,4,16H2,1-3H3,(H,28,29)(H,32,33)
InChIKeyRKFJRRFAWLBBEF-UHFFFAOYSA-N
MW520.61 g/mol
LogP5.29
Rot. Bonds10

About 2-[1-[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]butan-2-ylamino]pyridine-3-carboxylic acid

2-[1-[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]butan-2-ylamino]pyridine-3-carboxylic acid (PubChem CID 69181834) has the molecular formula C27H28N4O5S and a molecular weight of 520.61 g/mol. Its IUPAC name is 2-[1-[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]butan-2-ylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]butan-2-ylamino]pyridine-3-carboxylic acid
PubChem CID69181834
Molecular FormulaC27H28N4O5S
Molecular Weight520.61 g/mol
Exact Mass520.18
IUPAC Name2-[1-[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]butan-2-ylamino]pyridine-3-carboxylic acid
SMILESCCC(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1)Nc1ncccc1C(=O)O
InChIInChI=1S/C27H28N4O5S/c1-4-21(29-25-23(27(32)33)9-7-15-28-25)16-19-11-13-20(14-12-19)22-8-5-6-10-24(22)37(34,35)31-26-17(2)18(3)30-36-26/h5-15,21,31H,4,16H2,1-3H3,(H,28,29)(H,32,33)
InChIKeyRKFJRRFAWLBBEF-UHFFFAOYSA-N
XLogP5.29
TPSA134.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-propylamino]pyridine-3-carboxylic acid
CID 20747541
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-(4-methylphenyl)benzenesulfonamide
CID 10521258
2-(4-butylphenyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 10691438
(2S,3S)-N-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-3-methyl-2-[methyl(propanoyl)amino]pentanamide
CID 69184342
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-(4-methoxyphenyl)benzenesulfonamide
CID 10713411
2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-propanoylamino]-N,3-dimethylpentanamide
CID 18004817
2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-propanoylamino]-N,3-dimethylbutanamide
CID 18004821
3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-2-ethyl-N-methylbenzimidazole-4-carboxamide
CID 10280591
2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 15462873
2-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methyl-N-propylbutanamide
CID 10281800
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzenesulfonamide
CID 20757775
N-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-N-[(1S)-2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]pentanamide
CID 59102500

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]butan-2-ylamino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[1-[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]butan-2-ylamino]pyridine-3-carboxylic acid (CID 69181834) is 2-[1-[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]butan-2-ylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[1-[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]butan-2-ylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[1-[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]butan-2-ylamino]pyridine-3-carboxylic acid is CCC(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1)Nc1ncccc1C(=O)O.
What is the InChIKey of 2-[1-[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]butan-2-ylamino]pyridine-3-carboxylic acid?
The InChIKey is RKFJRRFAWLBBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5S/c1-4-21(29-25-23(27(32)33)9-7-15-28-25)16-19-11-13-20(14-12-19)22-8-5-6-10-24(22)37(34,35)31-26-17(2)18(3)30-36-26/h5-15,21,31H,4,16H2,1-3H3,(H,28,29)(H,32,33).
What are the key properties of 2-[1-[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]butan-2-ylamino]pyridine-3-carboxylic acid?
2-[1-[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]butan-2-ylamino]pyridine-3-carboxylic acid has a molecular weight of 520.61 g/mol, XLogP of 5.29, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]butan-2-ylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 69181834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).