4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide

C31H39N3O3S — CID 125049688

IUPAC4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
SMILESCc1ccc(C)c(N(Cc2ccc(C(=O)N[C@H](C)c3ccc(N4CCC[C@H](C)C4)cc3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C31H39N3O3S/c1-22-8-9-24(3)30(19-22)34(38(5,36)37)21-26-10-12-28(13-11-26)31(35)32-25(4)27-14-16-29(17-15-27)33-18-6-7-23(2)20-33/h8-17,19,23,25H,6-7,18,20-21H2,1-5H3,(H,32,35)/t23-,25+/m0/s1
InChIKeyUETDTSCPSQGRKL-UKILVPOCSA-N
MW533.74 g/mol
LogP6.00
Rot. Bonds8

About 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide

4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide (PubChem CID 125049688) has the molecular formula C31H39N3O3S and a molecular weight of 533.74 g/mol. Its IUPAC name is 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide.

Molecular Properties

Compound Name4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
PubChem CID125049688
Molecular FormulaC31H39N3O3S
Molecular Weight533.74 g/mol
Exact Mass533.27
IUPAC Name4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
SMILESCc1ccc(C)c(N(Cc2ccc(C(=O)N[C@H](C)c3ccc(N4CCC[C@H](C)C4)cc3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C31H39N3O3S/c1-22-8-9-24(3)30(19-22)34(38(5,36)37)21-26-10-12-28(13-11-26)31(35)32-25(4)27-14-16-29(17-15-27)33-18-6-7-23(2)20-33/h8-17,19,23,25H,6-7,18,20-21H2,1-5H3,(H,32,35)/t23-,25+/m0/s1
InChIKeyUETDTSCPSQGRKL-UKILVPOCSA-N
XLogP6.00
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.74
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]benzamide
CID 100589214
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
N-(2,5-dimethylphenyl)-N-[[4-(3-methylpiperidine-1-carbonyl)phenyl]methyl]methanesulfonamide
CID 133202157
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-(azepan-1-ylmethyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 125044162
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 133220319
4-chloro-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 125042505
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 125073985
2-(4-methylphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 125044027

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide?
The IUPAC name of 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide (CID 125049688) is 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide.
What is the SMILES notation for 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide?
The canonical SMILES for 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide is Cc1ccc(C)c(N(Cc2ccc(C(=O)N[C@H](C)c3ccc(N4CCC[C@H](C)C4)cc3)cc2)S(C)(=O)=O)c1.
What is the InChIKey of 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide?
The InChIKey is UETDTSCPSQGRKL-UKILVPOCSA-N. The full InChI is InChI=1S/C31H39N3O3S/c1-22-8-9-24(3)30(19-22)34(38(5,36)37)21-26-10-12-28(13-11-26)31(35)32-25(4)27-14-16-29(17-15-27)33-18-6-7-23(2)20-33/h8-17,19,23,25H,6-7,18,20-21H2,1-5H3,(H,32,35)/t23-,25+/m0/s1.
What are the key properties of 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide?
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide has a molecular weight of 533.74 g/mol, XLogP of 6.00, 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-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide is sourced from PubChem (CID 125049688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).