4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]benzamide

C30H37N3O3S — CID 100589214

IUPAC4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]benzamide
SMILESCc1ccc(C)c(N(Cc2ccc(C(=O)N[C@@H](C)c3ccc(N4CCCCC4)cc3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C30H37N3O3S/c1-22-8-9-23(2)29(20-22)33(37(4,35)36)21-25-10-12-27(13-11-25)30(34)31-24(3)26-14-16-28(17-15-26)32-18-6-5-7-19-32/h8-17,20,24H,5-7,18-19,21H2,1-4H3,(H,31,34)/t24-/m0/s1
InChIKeyUGNNPCZEHNZZAX-DEOSSOPVSA-N
MW519.71 g/mol
LogP5.75
Rot. Bonds8

About 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]benzamide

4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]benzamide (PubChem CID 100589214) has the molecular formula C30H37N3O3S and a molecular weight of 519.71 g/mol. Its IUPAC name is 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]benzamide
PubChem CID100589214
Molecular FormulaC30H37N3O3S
Molecular Weight519.71 g/mol
Exact Mass519.26
IUPAC Name4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]benzamide
SMILESCc1ccc(C)c(N(Cc2ccc(C(=O)N[C@@H](C)c3ccc(N4CCCCC4)cc3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C30H37N3O3S/c1-22-8-9-23(2)29(20-22)33(37(4,35)36)21-25-10-12-27(13-11-25)30(34)31-24(3)26-14-16-28(17-15-26)32-18-6-5-7-19-32/h8-17,20,24H,5-7,18-19,21H2,1-4H3,(H,31,34)/t24-/m0/s1
InChIKeyUGNNPCZEHNZZAX-DEOSSOPVSA-N
XLogP5.75
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.71
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]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-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 125048994
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 125049688
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 125081962
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 53287557
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 99132572
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 100571603
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 133220319
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2-methoxyphenyl)ethyl]benzamide
CID 133210617
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide
CID 100765407
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2R)-1-phenoxypropan-2-yl]benzamide
CID 125058712
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]benzamide
CID 133161598
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide
CID 43895333

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]benzamide?
The IUPAC name of 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]benzamide (CID 100589214) is 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]benzamide?
The canonical SMILES for 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]benzamide is Cc1ccc(C)c(N(Cc2ccc(C(=O)N[C@@H](C)c3ccc(N4CCCCC4)cc3)cc2)S(C)(=O)=O)c1.
What is the InChIKey of 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]benzamide?
The InChIKey is UGNNPCZEHNZZAX-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H37N3O3S/c1-22-8-9-23(2)29(20-22)33(37(4,35)36)21-25-10-12-27(13-11-25)30(34)31-24(3)26-14-16-28(17-15-26)32-18-6-5-7-19-32/h8-17,20,24H,5-7,18-19,21H2,1-4H3,(H,31,34)/t24-/m0/s1.
What are the key properties of 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]benzamide?
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]benzamide has a molecular weight of 519.71 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]benzamide is sourced from PubChem (CID 100589214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).