(3R)-1-methylsulfonyl-N-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3-carboxamide

C19H29N3O3S — CID 95118836

IUPAC(3R)-1-methylsulfonyl-N-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C19H29N3O3S/c1-15(16-7-9-18(10-8-16)21-11-3-4-12-21)20-19(23)17-6-5-13-22(14-17)26(2,24)25/h7-10,15,17H,3-6,11-14H2,1-2H3,(H,20,23)/t15-,17+/m0/s1
InChIKeyDYPGGUYNMBZZIK-DOTOQJQBSA-N
MW379.53 g/mol
LogP2.14
Rot. Bonds5

About (3R)-1-methylsulfonyl-N-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3-carboxamide

(3R)-1-methylsulfonyl-N-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3-carboxamide (PubChem CID 95118836) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is (3R)-1-methylsulfonyl-N-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-methylsulfonyl-N-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3-carboxamide
PubChem CID95118836
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name(3R)-1-methylsulfonyl-N-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C19H29N3O3S/c1-15(16-7-9-18(10-8-16)21-11-3-4-12-21)20-19(23)17-6-5-13-22(14-17)26(2,24)25/h7-10,15,17H,3-6,11-14H2,1-2H3,(H,20,23)/t15-,17+/m0/s1
InChIKeyDYPGGUYNMBZZIK-DOTOQJQBSA-N
XLogP2.14
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 52.14
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

(3S)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 100822017
(3S)-1-methylsulfonyl-N-[(1R)-1-phenylethyl]piperidine-3-carboxamide
CID 7319798
(3S)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]piperidine-3-carboxamide
CID 125074666
(3R)-1-ethylsulfonyl-N-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]piperidine-3-carboxamide
CID 95880424
(3R)-1-methyl-N-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3-carboxamide
CID 95706399
(3S)-1-(benzenesulfonyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide
CID 125071514
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 133185941
(3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125073136
(3S)-N-[(1S)-1-(4-ethylphenyl)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 94782531
(3S)-1-methyl-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide
CID 99970531
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 39878026
(3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 92821014

Frequently Asked Questions

What is the IUPAC name of (3R)-1-methylsulfonyl-N-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-methylsulfonyl-N-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3-carboxamide (CID 95118836) is (3R)-1-methylsulfonyl-N-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-methylsulfonyl-N-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-methylsulfonyl-N-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3-carboxamide is C[C@H](NC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1)c1ccc(N2CCCC2)cc1.
What is the InChIKey of (3R)-1-methylsulfonyl-N-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3-carboxamide?
The InChIKey is DYPGGUYNMBZZIK-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-15(16-7-9-18(10-8-16)21-11-3-4-12-21)20-19(23)17-6-5-13-22(14-17)26(2,24)25/h7-10,15,17H,3-6,11-14H2,1-2H3,(H,20,23)/t15-,17+/m0/s1.
What are the key properties of (3R)-1-methylsulfonyl-N-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3-carboxamide?
(3R)-1-methylsulfonyl-N-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3-carboxamide has a molecular weight of 379.53 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-methylsulfonyl-N-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 95118836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).