(3S)-1-ethylsulfonyl-N-[(2R)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-3-carboxamide

C16H31N3O3S — CID 95875421

IUPAC(3S)-1-ethylsulfonyl-N-[(2R)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@H](C(=O)NC[C@@H](C)CN2CCCC2)C1
InChIInChI=1S/C16H31N3O3S/c1-3-23(21,22)19-10-6-7-15(13-19)16(20)17-11-14(2)12-18-8-4-5-9-18/h14-15H,3-13H2,1-2H3,(H,17,20)/t14-,15+/m1/s1
InChIKeyYKZJAKMSQJTCEG-CABCVRRESA-N
MW345.51 g/mol
LogP0.90
Rot. Bonds7

About (3S)-1-ethylsulfonyl-N-[(2R)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-3-carboxamide

(3S)-1-ethylsulfonyl-N-[(2R)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-3-carboxamide (PubChem CID 95875421) has the molecular formula C16H31N3O3S and a molecular weight of 345.51 g/mol. Its IUPAC name is (3S)-1-ethylsulfonyl-N-[(2R)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-ethylsulfonyl-N-[(2R)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-3-carboxamide
PubChem CID95875421
Molecular FormulaC16H31N3O3S
Molecular Weight345.51 g/mol
Exact Mass345.21
IUPAC Name(3S)-1-ethylsulfonyl-N-[(2R)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@H](C(=O)NC[C@@H](C)CN2CCCC2)C1
InChIInChI=1S/C16H31N3O3S/c1-3-23(21,22)19-10-6-7-15(13-19)16(20)17-11-14(2)12-18-8-4-5-9-18/h14-15H,3-13H2,1-2H3,(H,17,20)/t14-,15+/m1/s1
InChIKeyYKZJAKMSQJTCEG-CABCVRRESA-N
XLogP0.90
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-ethylsulfonyl-N-[(2R)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-3-carboxamide
CID 95875422
1-(cyclopropanecarbonyl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 128945509
N-[(2R)-2-hydroxypropyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 83031962
1-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-3-propan-2-ylthiourea
CID 17126894
N-cyclopropyl-1-ethylsulfonylpiperidine-3-carboxamide
CID 3497697
4-(aminomethyl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)cyclohexane-1-carboxamide
CID 62992457
(3R)-1-(dimethylsulfamoyl)-N-(2-methylpropyl)piperidine-3-carboxamide
CID 28567035
2-methyl-3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]propanoic acid
CID 55105113
N-(2-methyl-3-pyrrolidin-1-ylpropyl)pyrrolidine-3-carboxamide
CID 63005234
3-(aminomethyl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)cyclohexane-1-carboxamide
CID 62992278
(3R)-1-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 92696521
(3R)-N-[(2R)-2-phenylpropyl]-1-propylsulfonylpiperidine-3-carboxamide
CID 98679681

Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethylsulfonyl-N-[(2R)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-ethylsulfonyl-N-[(2R)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-3-carboxamide (CID 95875421) is (3S)-1-ethylsulfonyl-N-[(2R)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-ethylsulfonyl-N-[(2R)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-ethylsulfonyl-N-[(2R)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-3-carboxamide is CCS(=O)(=O)N1CCC[C@H](C(=O)NC[C@@H](C)CN2CCCC2)C1.
What is the InChIKey of (3S)-1-ethylsulfonyl-N-[(2R)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-3-carboxamide?
The InChIKey is YKZJAKMSQJTCEG-CABCVRRESA-N. The full InChI is InChI=1S/C16H31N3O3S/c1-3-23(21,22)19-10-6-7-15(13-19)16(20)17-11-14(2)12-18-8-4-5-9-18/h14-15H,3-13H2,1-2H3,(H,17,20)/t14-,15+/m1/s1.
What are the key properties of (3S)-1-ethylsulfonyl-N-[(2R)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-3-carboxamide?
(3S)-1-ethylsulfonyl-N-[(2R)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-3-carboxamide has a molecular weight of 345.51 g/mol, XLogP of 0.90, 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-[(2R)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-3-carboxamide is sourced from PubChem (CID 95875421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).