N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide

C28H39N3O3S — CID 27333469

IUPACN-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3CN3CCCCC3)CC2)cc1
InChIInChI=1S/C28H39N3O3S/c1-22(2)23-10-12-27(13-11-23)35(33,34)31-18-14-24(15-19-31)28(32)29-20-25-8-4-5-9-26(25)21-30-16-6-3-7-17-30/h4-5,8-13,22,24H,3,6-7,14-21H2,1-2H3,(H,29,32)
InChIKeyOEJXNCQPEYUDJI-UHFFFAOYSA-N
MW497.71 g/mol
LogP4.51
Rot. Bonds8

About N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide

N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 27333469) has the molecular formula C28H39N3O3S and a molecular weight of 497.71 g/mol. Its IUPAC name is N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID27333469
Molecular FormulaC28H39N3O3S
Molecular Weight497.71 g/mol
Exact Mass497.27
IUPAC NameN-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3CN3CCCCC3)CC2)cc1
InChIInChI=1S/C28H39N3O3S/c1-22(2)23-10-12-27(13-11-23)35(33,34)31-18-14-24(15-19-31)28(32)29-20-25-8-4-5-9-26(25)21-30-16-6-3-7-17-30/h4-5,8-13,22,24H,3,6-7,14-21H2,1-2H3,(H,29,32)
InChIKeyOEJXNCQPEYUDJI-UHFFFAOYSA-N
XLogP4.51
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.71
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-benzothiophen-3-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 55785774
(3R)-1-(benzenesulfonyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 38741196
N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 27333455
N-[2-[(2-chlorobenzoyl)amino]ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 55659434
N-(3-aminobutyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 119495455
4-propan-2-yl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 9142470
1-(4-bromophenyl)sulfonyl-N-[(2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 1276465
1-(4-propan-2-ylphenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide
CID 40628999
N-[2-(3-methylpiperidin-1-yl)ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 55723158
N-[3-(methylamino)propyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 119430099
N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 46476797
1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
CID 28561875

Frequently Asked Questions

What is the IUPAC name of N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide (CID 27333469) is N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide is CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3CN3CCCCC3)CC2)cc1.
What is the InChIKey of N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is OEJXNCQPEYUDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O3S/c1-22(2)23-10-12-27(13-11-23)35(33,34)31-18-14-24(15-19-31)28(32)29-20-25-8-4-5-9-26(25)21-30-16-6-3-7-17-30/h4-5,8-13,22,24H,3,6-7,14-21H2,1-2H3,(H,29,32).
What are the key properties of N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide?
N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 497.71 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 27333469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).