2-(4-cyclopropylphenyl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide

C29H31F2N3O4S — CID 172609675

IUPAC2-(4-cyclopropylphenyl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESO=C(Nc1cccc(N2CCC(F)(F)CC2)c1)c1ccc(NS(=O)(=O)CCO)cc1-c1ccc(C2CC2)cc1
InChIInChI=1S/C29H31F2N3O4S/c30-29(31)12-14-34(15-13-29)25-3-1-2-23(18-25)32-28(36)26-11-10-24(33-39(37,38)17-16-35)19-27(26)22-8-6-21(7-9-22)20-4-5-20/h1-3,6-11,18-20,33,35H,4-5,12-17H2,(H,32,36)
InChIKeyVANRTHKAKDWPPU-UHFFFAOYSA-N
MW555.65 g/mol
LogP5.45
Rot. Bonds9

About 2-(4-cyclopropylphenyl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide

2-(4-cyclopropylphenyl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 172609675) has the molecular formula C29H31F2N3O4S and a molecular weight of 555.65 g/mol. Its IUPAC name is 2-(4-cyclopropylphenyl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

Compound Name2-(4-cyclopropylphenyl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
PubChem CID172609675
Molecular FormulaC29H31F2N3O4S
Molecular Weight555.65 g/mol
Exact Mass555.20
IUPAC Name2-(4-cyclopropylphenyl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESO=C(Nc1cccc(N2CCC(F)(F)CC2)c1)c1ccc(NS(=O)(=O)CCO)cc1-c1ccc(C2CC2)cc1
InChIInChI=1S/C29H31F2N3O4S/c30-29(31)12-14-34(15-13-29)25-3-1-2-23(18-25)32-28(36)26-11-10-24(33-39(37,38)17-16-35)19-27(26)22-8-6-21(7-9-22)20-4-5-20/h1-3,6-11,18-20,33,35H,4-5,12-17H2,(H,32,36)
InChIKeyVANRTHKAKDWPPU-UHFFFAOYSA-N
XLogP5.45
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.65
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_I(4)', 'substructure': 'N/A'}

Analyze 2-(4-cyclopropylphenyl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-(4-cyclopropylphenyl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]benzamide
CID 172609672
2-[4-(difluoromethylidene)piperidin-1-yl]-N-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 167273029
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170179150
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-[(1-ethynylcyclopropyl)sulfonylamino]benzamide
CID 176805062
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfanylamino)benzamide
CID 155780872
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-cyano-3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 171835920
2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-6-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170791859
2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluoropiperidin-1-yl)pyrrolo[1,2-c]pyrimidin-3-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170331557
2-(6-azaspiro[2.5]octan-6-yl)-N-[4-cyano-3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170563413
6-[[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzoyl]amino]-8-(4,4-difluoropiperidin-1-yl)quinoline-3-carboxylic acid
CID 170331358
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(3,3-difluoroazetidin-1-yl)-4-(fluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170178572
2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)furo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170573180

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylphenyl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The IUPAC name of 2-(4-cyclopropylphenyl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide (CID 172609675) is 2-(4-cyclopropylphenyl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide.
What is the SMILES notation for 2-(4-cyclopropylphenyl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The canonical SMILES for 2-(4-cyclopropylphenyl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide is O=C(Nc1cccc(N2CCC(F)(F)CC2)c1)c1ccc(NS(=O)(=O)CCO)cc1-c1ccc(C2CC2)cc1.
What is the InChIKey of 2-(4-cyclopropylphenyl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The InChIKey is VANRTHKAKDWPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N3O4S/c30-29(31)12-14-34(15-13-29)25-3-1-2-23(18-25)32-28(36)26-11-10-24(33-39(37,38)17-16-35)19-27(26)22-8-6-21(7-9-22)20-4-5-20/h1-3,6-11,18-20,33,35H,4-5,12-17H2,(H,32,36).
What are the key properties of 2-(4-cyclopropylphenyl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide?
2-(4-cyclopropylphenyl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide has a molecular weight of 555.65 g/mol, XLogP of 5.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropylphenyl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 172609675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).