[4-[2-[[4-[(1-oxo-3-pyridin-2-ylpropan-2-yl)amino]phenyl]carbamoyl]phenyl]phenyl] methanesulfonate

C28H25N3O5S — CID 91545778

IUPAC[4-[2-[[4-[(1-oxo-3-pyridin-2-ylpropan-2-yl)amino]phenyl]carbamoyl]phenyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(-c2ccccc2C(=O)Nc2ccc(NC(C=O)Cc3ccccn3)cc2)cc1
InChIInChI=1S/C28H25N3O5S/c1-37(34,35)36-25-15-9-20(10-16-25)26-7-2-3-8-27(26)28(33)31-22-13-11-21(12-14-22)30-24(19-32)18-23-6-4-5-17-29-23/h2-17,19,24,30H,18H2,1H3,(H,31,33)
InChIKeyCMVCRIOCFWISCI-UHFFFAOYSA-N
MW515.59 g/mol
LogP4.56
Rot. Bonds10

About [4-[2-[[4-[(1-oxo-3-pyridin-2-ylpropan-2-yl)amino]phenyl]carbamoyl]phenyl]phenyl] methanesulfonate

[4-[2-[[4-[(1-oxo-3-pyridin-2-ylpropan-2-yl)amino]phenyl]carbamoyl]phenyl]phenyl] methanesulfonate (PubChem CID 91545778) has the molecular formula C28H25N3O5S and a molecular weight of 515.59 g/mol. Its IUPAC name is [4-[2-[[4-[(1-oxo-3-pyridin-2-ylpropan-2-yl)amino]phenyl]carbamoyl]phenyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[2-[[4-[(1-oxo-3-pyridin-2-ylpropan-2-yl)amino]phenyl]carbamoyl]phenyl]phenyl] methanesulfonate
PubChem CID91545778
Molecular FormulaC28H25N3O5S
Molecular Weight515.59 g/mol
Exact Mass515.15
IUPAC Name[4-[2-[[4-[(1-oxo-3-pyridin-2-ylpropan-2-yl)amino]phenyl]carbamoyl]phenyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(-c2ccccc2C(=O)Nc2ccc(NC(C=O)Cc3ccccn3)cc2)cc1
InChIInChI=1S/C28H25N3O5S/c1-37(34,35)36-25-15-9-20(10-16-25)26-7-2-3-8-27(26)28(33)31-22-13-11-21(12-14-22)30-24(19-32)18-23-6-4-5-17-29-23/h2-17,19,24,30H,18H2,1H3,(H,31,33)
InChIKeyCMVCRIOCFWISCI-UHFFFAOYSA-N
XLogP4.56
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[2-[[4-[(1-oxo-3-pyridin-2-ylpropan-2-yl)amino]phenyl]carbamoyl]phenyl]phenyl] methanesulfonate with MolForge

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Related Compounds

tert-butyl 2-[4-[[2-(4-phenylmethoxyphenyl)benzoyl]amino]anilino]-3-pyridin-2-ylpropanoate
CID 90762058
2-(4-methylphenyl)-N-[4-(2-pyridin-2-ylethylamino)phenyl]benzamide
CID 10158321
4-[2-[[4-(2-pyridin-2-ylethylamino)phenyl]carbamoyl]phenyl]benzoic acid
CID 142663018
N-(4-methylsulfonylphenyl)-2-phenylbenzamide
CID 47005035
N-[2-amino-6-(2-pyridin-2-ylethyl)-3-pyridinyl]-2-[4-(trifluoromethoxy)phenyl]benzamide
CID 91559426
2-[2-(dimethylamino)-2-oxoethoxy]-N-(4-methoxyphenyl)benzamide
CID 34815754
N-[4-(ethylamino)phenyl]-2-(4-methylphenyl)benzamide
CID 141052756
N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]quinoline-8-carboxamide
CID 32944118
N-[3-chloro-4-(2-pyridin-2-ylethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 142090091
2-methyl-N-(4-phenoxyphenyl)pyridine-3-carboxamide
CID 110862622
N-(4-propan-2-yloxyphenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-5-carboxamide
CID 109258756
2-[5-(4-ethoxyphenyl)-1,3-oxazol-2-yl]-N-(4-sulfamoylphenyl)benzamide
CID 100504854

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[4-[(1-oxo-3-pyridin-2-ylpropan-2-yl)amino]phenyl]carbamoyl]phenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[2-[[4-[(1-oxo-3-pyridin-2-ylpropan-2-yl)amino]phenyl]carbamoyl]phenyl]phenyl] methanesulfonate (CID 91545778) is [4-[2-[[4-[(1-oxo-3-pyridin-2-ylpropan-2-yl)amino]phenyl]carbamoyl]phenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[2-[[4-[(1-oxo-3-pyridin-2-ylpropan-2-yl)amino]phenyl]carbamoyl]phenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[2-[[4-[(1-oxo-3-pyridin-2-ylpropan-2-yl)amino]phenyl]carbamoyl]phenyl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(-c2ccccc2C(=O)Nc2ccc(NC(C=O)Cc3ccccn3)cc2)cc1.
What is the InChIKey of [4-[2-[[4-[(1-oxo-3-pyridin-2-ylpropan-2-yl)amino]phenyl]carbamoyl]phenyl]phenyl] methanesulfonate?
The InChIKey is CMVCRIOCFWISCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O5S/c1-37(34,35)36-25-15-9-20(10-16-25)26-7-2-3-8-27(26)28(33)31-22-13-11-21(12-14-22)30-24(19-32)18-23-6-4-5-17-29-23/h2-17,19,24,30H,18H2,1H3,(H,31,33).
What are the key properties of [4-[2-[[4-[(1-oxo-3-pyridin-2-ylpropan-2-yl)amino]phenyl]carbamoyl]phenyl]phenyl] methanesulfonate?
[4-[2-[[4-[(1-oxo-3-pyridin-2-ylpropan-2-yl)amino]phenyl]carbamoyl]phenyl]phenyl] methanesulfonate has a molecular weight of 515.59 g/mol, XLogP of 4.56, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[4-[(1-oxo-3-pyridin-2-ylpropan-2-yl)amino]phenyl]carbamoyl]phenyl]phenyl] methanesulfonate is sourced from PubChem (CID 91545778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).