1-[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperidine-4-carboxamide

C21H31N3O4S — CID 92675959

IUPAC1-[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)CC1
InChIInChI=1S/C21H31N3O4S/c22-20(25)18-10-13-23(14-11-18)21(26)19-9-4-12-24(16-19)29(27,28)15-5-8-17-6-2-1-3-7-17/h1-3,6-7,18-19H,4-5,8-16H2,(H2,22,25)/t19-/m1/s1
InChIKeyQQNDOXQKGUZFEM-LJQANCHMSA-N
MW421.56 g/mol
LogP1.38
Rot. Bonds7

About 1-[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperidine-4-carboxamide

1-[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperidine-4-carboxamide (PubChem CID 92675959) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is 1-[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperidine-4-carboxamide
PubChem CID92675959
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Name1-[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)CC1
InChIInChI=1S/C21H31N3O4S/c22-20(25)18-10-13-23(14-11-18)21(26)19-9-4-12-24(16-19)29(27,28)15-5-8-17-6-2-1-3-7-17/h1-3,6-7,18-19H,4-5,8-16H2,(H2,22,25)/t19-/m1/s1
InChIKeyQQNDOXQKGUZFEM-LJQANCHMSA-N
XLogP1.38
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 38015366
ethyl 1-[1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 43885626
ethyl 1-[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 28632742
morpholin-4-yl-[1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone
CID 46770435
(4-benzylpiperazin-1-yl)-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone
CID 28633070
ethyl 4-[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 99948993
ethyl 4-[(3S)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 99948995
[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
[4-(4-fluorophenyl)piperazin-1-yl]-[(3R)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone
CID 99950292
1-[1-(benzenesulfonyl)piperidine-3-carbonyl]piperidine-4-carboxamide
CID 5033864
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone
CID 92647324

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperidine-4-carboxamide (CID 92675959) is 1-[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperidine-4-carboxamide is NC(=O)C1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)CC1.
What is the InChIKey of 1-[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperidine-4-carboxamide?
The InChIKey is QQNDOXQKGUZFEM-LJQANCHMSA-N. The full InChI is InChI=1S/C21H31N3O4S/c22-20(25)18-10-13-23(14-11-18)21(26)19-9-4-12-24(16-19)29(27,28)15-5-8-17-6-2-1-3-7-17/h1-3,6-7,18-19H,4-5,8-16H2,(H2,22,25)/t19-/m1/s1.
What are the key properties of 1-[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperidine-4-carboxamide?
1-[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperidine-4-carboxamide has a molecular weight of 421.56 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 92675959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).