(3S)-1-ethylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide

C21H33N3O3S — CID 125074145

IUPAC(3S)-1-ethylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@H](C(=O)NCc2cccc(CN3CCCCC3)c2)C1
InChIInChI=1S/C21H33N3O3S/c1-2-28(26,27)24-13-7-10-20(17-24)21(25)22-15-18-8-6-9-19(14-18)16-23-11-4-3-5-12-23/h6,8-9,14,20H,2-5,7,10-13,15-17H2,1H3,(H,22,25)/t20-/m0/s1
InChIKeyPZAZWAQCWNVHFN-FQEVSTJZSA-N
MW407.58 g/mol
LogP2.35
Rot. Bonds7

About (3S)-1-ethylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide

(3S)-1-ethylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 125074145) has the molecular formula C21H33N3O3S and a molecular weight of 407.58 g/mol. Its IUPAC name is (3S)-1-ethylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-ethylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
PubChem CID125074145
Molecular FormulaC21H33N3O3S
Molecular Weight407.58 g/mol
Exact Mass407.22
IUPAC Name(3S)-1-ethylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@H](C(=O)NCc2cccc(CN3CCCCC3)c2)C1
InChIInChI=1S/C21H33N3O3S/c1-2-28(26,27)24-13-7-10-20(17-24)21(25)22-15-18-8-6-9-19(14-18)16-23-11-4-3-5-12-23/h6,8-9,14,20H,2-5,7,10-13,15-17H2,1H3,(H,22,25)/t20-/m0/s1
InChIKeyPZAZWAQCWNVHFN-FQEVSTJZSA-N
XLogP2.35
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 133190377
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 133189194
1-ethylsulfonyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 39690338
1-ethylsulfonyl-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 47001087
(3S)-1-ethylsulfonyl-N-[(3-fluorophenyl)methyl]piperidine-3-carboxamide
CID 94785162
1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 133189340
(3S)-1-(dimethylsulfamoyl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 125075199
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43917396
2-[3-[[(1-ethylsulfonylpiperidine-3-carbonyl)amino]methyl]phenoxy]acetic acid
CID 119246551
1-[(3-bromophenyl)methyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 43917480
(3S)-1-ethylsulfonyl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 95196197
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43917450

Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-ethylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide (CID 125074145) is (3S)-1-ethylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-ethylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-ethylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide is CCS(=O)(=O)N1CCC[C@H](C(=O)NCc2cccc(CN3CCCCC3)c2)C1.
What is the InChIKey of (3S)-1-ethylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is PZAZWAQCWNVHFN-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H33N3O3S/c1-2-28(26,27)24-13-7-10-20(17-24)21(25)22-15-18-8-6-9-19(14-18)16-23-11-4-3-5-12-23/h6,8-9,14,20H,2-5,7,10-13,15-17H2,1H3,(H,22,25)/t20-/m0/s1.
What are the key properties of (3S)-1-ethylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide?
(3S)-1-ethylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 407.58 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethylsulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 125074145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).