[(3R)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]-piperidin-1-ylmethanone

C20H30N2O3S — CID 38015366

IUPAC[(3R)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]-piperidin-1-ylmethanone
SMILESO=C([C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)N1CCCCC1
InChIInChI=1S/C20H30N2O3S/c23-20(21-13-5-2-6-14-21)19-12-7-15-22(17-19)26(24,25)16-8-11-18-9-3-1-4-10-18/h1,3-4,9-10,19H,2,5-8,11-17H2/t19-/m1/s1
InChIKeyBHVRHIGHARCYCF-LJQANCHMSA-N
MW378.54 g/mol
LogP2.67
Rot. Bonds6

About [(3R)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]-piperidin-1-ylmethanone

[(3R)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]-piperidin-1-ylmethanone (PubChem CID 38015366) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is [(3R)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(3R)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]-piperidin-1-ylmethanone
PubChem CID38015366
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC Name[(3R)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]-piperidin-1-ylmethanone
SMILESO=C([C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)N1CCCCC1
InChIInChI=1S/C20H30N2O3S/c23-20(21-13-5-2-6-14-21)19-12-7-15-22(17-19)26(24,25)16-8-11-18-9-3-1-4-10-18/h1,3-4,9-10,19H,2,5-8,11-17H2/t19-/m1/s1
InChIKeyBHVRHIGHARCYCF-LJQANCHMSA-N
XLogP2.67
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

morpholin-4-yl-[1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone
CID 46770435
1-[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperidine-4-carboxamide
CID 92675959
(4-benzylpiperazin-1-yl)-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone
CID 28633070
ethyl 4-[(3S)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 99948995
ethyl 4-[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 99948993
[4-(4-fluorophenyl)piperazin-1-yl]-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone
CID 99950294
[4-(2-fluorophenyl)piperazin-1-yl]-[1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone
CID 43910492
ethyl 1-[1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 43885626
[4-(4-fluorophenyl)piperazin-1-yl]-[(3R)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone
CID 99950292
ethyl 1-[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 28632742
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone
CID 92647324
(3S)-N,N-dimethyl-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 30384770

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(3R)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]-piperidin-1-ylmethanone (CID 38015366) is [(3R)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(3R)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(3R)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]-piperidin-1-ylmethanone is O=C([C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)N1CCCCC1.
What is the InChIKey of [(3R)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]-piperidin-1-ylmethanone?
The InChIKey is BHVRHIGHARCYCF-LJQANCHMSA-N. The full InChI is InChI=1S/C20H30N2O3S/c23-20(21-13-5-2-6-14-21)19-12-7-15-22(17-19)26(24,25)16-8-11-18-9-3-1-4-10-18/h1,3-4,9-10,19H,2,5-8,11-17H2/t19-/m1/s1.
What are the key properties of [(3R)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]-piperidin-1-ylmethanone?
[(3R)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]-piperidin-1-ylmethanone has a molecular weight of 378.54 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 38015366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).