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

C25H34N2O4S — CID 92675636

IUPAC(3S)-1-(3-phenylpropylsulfonyl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide
SMILESCC(C)Oc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1
InChIInChI=1S/C25H34N2O4S/c1-20(2)31-24-14-12-22(13-15-24)18-26-25(28)23-11-6-16-27(19-23)32(29,30)17-7-10-21-8-4-3-5-9-21/h3-5,8-9,12-15,20,23H,6-7,10-11,16-19H2,1-2H3,(H,26,28)/t23-/m0/s1
InChIKeyBQUQXRUYDRCATJ-QHCPKHFHSA-N
MW458.62 g/mol
LogP3.76
Rot. Bonds10

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

(3S)-1-(3-phenylpropylsulfonyl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide (PubChem CID 92675636) has the molecular formula C25H34N2O4S and a molecular weight of 458.62 g/mol. Its IUPAC name is (3S)-1-(3-phenylpropylsulfonyl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3-phenylpropylsulfonyl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide
PubChem CID92675636
Molecular FormulaC25H34N2O4S
Molecular Weight458.62 g/mol
Exact Mass458.22
IUPAC Name(3S)-1-(3-phenylpropylsulfonyl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide
SMILESCC(C)Oc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1
InChIInChI=1S/C25H34N2O4S/c1-20(2)31-24-14-12-22(13-15-24)18-26-25(28)23-11-6-16-27(19-23)32(29,30)17-7-10-21-8-4-3-5-9-21/h3-5,8-9,12-15,20,23H,6-7,10-11,16-19H2,1-2H3,(H,26,28)/t23-/m0/s1
InChIKeyBQUQXRUYDRCATJ-QHCPKHFHSA-N
XLogP3.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.62
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(3-phenylpropylsulfonyl)-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
CID 92646552
(3R)-1-(benzenesulfonyl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide
CID 100659745
1-(3-phenylpropylsulfonyl)-N-(3-propan-2-yloxyphenyl)piperidine-3-carboxamide
CID 43908136
1-ethylsulfonyl-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
CID 132660565
(3R)-N-[(3-methylphenyl)methyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 94016222
N-(2-phenylethyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 43876653
N-(2-phenylpropyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 133239662
(3R)-N-[3-(4-methylphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 30394720
(3S)-N-butyl-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 30382241
N-(4-methoxyphenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 43916521
(3R)-N-[3-(4-fluorophenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 28632952
(3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 125049400

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-phenylpropylsulfonyl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(3-phenylpropylsulfonyl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide (CID 92675636) is (3S)-1-(3-phenylpropylsulfonyl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3-phenylpropylsulfonyl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3-phenylpropylsulfonyl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide is CC(C)Oc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1.
What is the InChIKey of (3S)-1-(3-phenylpropylsulfonyl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is BQUQXRUYDRCATJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H34N2O4S/c1-20(2)31-24-14-12-22(13-15-24)18-26-25(28)23-11-6-16-27(19-23)32(29,30)17-7-10-21-8-4-3-5-9-21/h3-5,8-9,12-15,20,23H,6-7,10-11,16-19H2,1-2H3,(H,26,28)/t23-/m0/s1.
What are the key properties of (3S)-1-(3-phenylpropylsulfonyl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-(3-phenylpropylsulfonyl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 458.62 g/mol, XLogP of 3.76, 10 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-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92675636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).