1-ethylsulfonyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-phenylpiperidine-4-carboxamide

C25H28N4O3S — CID 112819680

IUPAC1-ethylsulfonyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-phenylpiperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)Nc2cccc(-c3ccnc(C)n3)c2)(c2ccccc2)CC1
InChIInChI=1S/C25H28N4O3S/c1-3-33(31,32)29-16-13-25(14-17-29,21-9-5-4-6-10-21)24(30)28-22-11-7-8-20(18-22)23-12-15-26-19(2)27-23/h4-12,15,18H,3,13-14,16-17H2,1-2H3,(H,28,30)
InChIKeyAFBBFYBTYYZYQP-UHFFFAOYSA-N
MW464.59 g/mol
LogP3.77
Rot. Bonds6

About 1-ethylsulfonyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-phenylpiperidine-4-carboxamide

1-ethylsulfonyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-phenylpiperidine-4-carboxamide (PubChem CID 112819680) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is 1-ethylsulfonyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-ethylsulfonyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-phenylpiperidine-4-carboxamide
PubChem CID112819680
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name1-ethylsulfonyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-phenylpiperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)Nc2cccc(-c3ccnc(C)n3)c2)(c2ccccc2)CC1
InChIInChI=1S/C25H28N4O3S/c1-3-33(31,32)29-16-13-25(14-17-29,21-9-5-4-6-10-21)24(30)28-22-11-7-8-20(18-22)23-12-15-26-19(2)27-23/h4-12,15,18H,3,13-14,16-17H2,1-2H3,(H,28,30)
InChIKeyAFBBFYBTYYZYQP-UHFFFAOYSA-N
XLogP3.77
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-ethylsulfonyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-phenylpiperidine-4-carboxamide (CID 112819680) is 1-ethylsulfonyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-ethylsulfonyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-ethylsulfonyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-phenylpiperidine-4-carboxamide is CCS(=O)(=O)N1CCC(C(=O)Nc2cccc(-c3ccnc(C)n3)c2)(c2ccccc2)CC1.
What is the InChIKey of 1-ethylsulfonyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-phenylpiperidine-4-carboxamide?
The InChIKey is AFBBFYBTYYZYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-3-33(31,32)29-16-13-25(14-17-29,21-9-5-4-6-10-21)24(30)28-22-11-7-8-20(18-22)23-12-15-26-19(2)27-23/h4-12,15,18H,3,13-14,16-17H2,1-2H3,(H,28,30).
What are the key properties of 1-ethylsulfonyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-phenylpiperidine-4-carboxamide?
1-ethylsulfonyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-phenylpiperidine-4-carboxamide has a molecular weight of 464.59 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 112819680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).