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

C24H31FN2O4S — CID 100670759

IUPAC(3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
SMILESCC(C)Oc1ccc(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C24H31FN2O4S/c1-18(2)31-22-11-7-19(8-12-22)5-3-15-26-24(28)20-6-4-16-27(17-20)32(29,30)23-13-9-21(25)10-14-23/h7-14,18,20H,3-6,15-17H2,1-2H3,(H,26,28)/t20-/m0/s1
InChIKeySHJPBHNYZUQAJY-FQEVSTJZSA-N
MW462.59 g/mol
LogP3.76
Rot. Bonds9

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

(3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide (PubChem CID 100670759) has the molecular formula C24H31FN2O4S and a molecular weight of 462.59 g/mol. Its IUPAC name is (3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
PubChem CID100670759
Molecular FormulaC24H31FN2O4S
Molecular Weight462.59 g/mol
Exact Mass462.20
IUPAC Name(3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
SMILESCC(C)Oc1ccc(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C24H31FN2O4S/c1-18(2)31-22-11-7-19(8-12-22)5-3-15-26-24(28)20-6-4-16-27(17-20)32(29,30)23-13-9-21(25)10-14-23/h7-14,18,20H,3-6,15-17H2,1-2H3,(H,26,28)/t20-/m0/s1
InChIKeySHJPBHNYZUQAJY-FQEVSTJZSA-N
XLogP3.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.76
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

(3R)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
CID 100670729
N-[3-(4-ethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 133168291
N-[3-(4-fluorophenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168061
1-ethylsulfonyl-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
CID 132660565
(3S)-N-[2-(4-fluorophenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 9210573
(3S)-1-(3-phenylpropylsulfonyl)-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
CID 92646552
1-(4-fluorophenyl)sulfonyl-N-(4-propan-2-yloxyphenyl)piperidine-3-carboxamide
CID 133168255
(3S)-1-(4-chlorophenyl)sulfonyl-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
CID 100675660
(3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methoxyphenyl)propyl]piperidine-3-carboxamide
CID 100670690
1-methyl-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
CID 132650772
1-(4-chlorophenyl)sulfonyl-N-[3-(4-methoxyphenyl)propyl]piperidine-3-carboxamide
CID 55920266
1-[(4-fluorophenyl)methylsulfonyl]-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-4-carboxamide
CID 38006975

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide (CID 100670759) is (3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide is CC(C)Oc1ccc(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1.
What is the InChIKey of (3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide?
The InChIKey is SHJPBHNYZUQAJY-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H31FN2O4S/c1-18(2)31-22-11-7-19(8-12-22)5-3-15-26-24(28)20-6-4-16-27(17-20)32(29,30)23-13-9-21(25)10-14-23/h7-14,18,20H,3-6,15-17H2,1-2H3,(H,26,28)/t20-/m0/s1.
What are the key properties of (3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide?
(3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide has a molecular weight of 462.59 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 100670759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).