(3S)-1-(3-phenylpropylsulfonyl)-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide

C27H38N2O4S — CID 92646552

IUPAC(3S)-1-(3-phenylpropylsulfonyl)-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
SMILESCC(C)Oc1ccc(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1
InChIInChI=1S/C27H38N2O4S/c1-22(2)33-26-16-14-24(15-17-26)11-6-18-28-27(30)25-13-7-19-29(21-25)34(31,32)20-8-12-23-9-4-3-5-10-23/h3-5,9-10,14-17,22,25H,6-8,11-13,18-21H2,1-2H3,(H,28,30)/t25-/m0/s1
InChIKeyUICLXUOPTQBVIE-VWLOTQADSA-N
MW486.68 g/mol
LogP4.20
Rot. Bonds12

About (3S)-1-(3-phenylpropylsulfonyl)-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide

(3S)-1-(3-phenylpropylsulfonyl)-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide (PubChem CID 92646552) has the molecular formula C27H38N2O4S and a molecular weight of 486.68 g/mol. Its IUPAC name is (3S)-1-(3-phenylpropylsulfonyl)-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3-phenylpropylsulfonyl)-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
PubChem CID92646552
Molecular FormulaC27H38N2O4S
Molecular Weight486.68 g/mol
Exact Mass486.26
IUPAC Name(3S)-1-(3-phenylpropylsulfonyl)-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
SMILESCC(C)Oc1ccc(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1
InChIInChI=1S/C27H38N2O4S/c1-22(2)33-26-16-14-24(15-17-26)11-6-18-28-27(30)25-13-7-19-29(21-25)34(31,32)20-8-12-23-9-4-3-5-10-23/h3-5,9-10,14-17,22,25H,6-8,11-13,18-21H2,1-2H3,(H,28,30)/t25-/m0/s1
InChIKeyUICLXUOPTQBVIE-VWLOTQADSA-N
XLogP4.20
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.68
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(3-phenylpropylsulfonyl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide
CID 92675636
1-ethylsulfonyl-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
CID 132660565
(3R)-N-[3-(4-methylphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 30394720
(3R)-N-[3-(4-fluorophenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 28632952
(3S)-N-butyl-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 30382241
N-(2-phenylethyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 43876653
1-(3-phenylpropylsulfonyl)-N-(3-propan-2-yloxyphenyl)piperidine-3-carboxamide
CID 43908136
(3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
CID 100670759
1-methyl-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
CID 132650772
1-methylsulfonyl-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
CID 132657660
(3S)-N-[3-(2-ethoxyphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 94019320
N-(2-phenylpropyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 133239662

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-phenylpropylsulfonyl)-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(3-phenylpropylsulfonyl)-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide (CID 92646552) is (3S)-1-(3-phenylpropylsulfonyl)-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3-phenylpropylsulfonyl)-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3-phenylpropylsulfonyl)-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide is CC(C)Oc1ccc(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1.
What is the InChIKey of (3S)-1-(3-phenylpropylsulfonyl)-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide?
The InChIKey is UICLXUOPTQBVIE-VWLOTQADSA-N. The full InChI is InChI=1S/C27H38N2O4S/c1-22(2)33-26-16-14-24(15-17-26)11-6-18-28-27(30)25-13-7-19-29(21-25)34(31,32)20-8-12-23-9-4-3-5-10-23/h3-5,9-10,14-17,22,25H,6-8,11-13,18-21H2,1-2H3,(H,28,30)/t25-/m0/s1.
What are the key properties of (3S)-1-(3-phenylpropylsulfonyl)-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide?
(3S)-1-(3-phenylpropylsulfonyl)-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide has a molecular weight of 486.68 g/mol, XLogP of 4.20, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-phenylpropylsulfonyl)-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 92646552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).