(3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methoxyphenyl)propyl]piperidine-3-carboxamide

C22H27FN2O4S — CID 100670690

IUPAC(3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methoxyphenyl)propyl]piperidine-3-carboxamide
SMILESCOc1cccc(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H27FN2O4S/c1-29-20-8-2-5-17(15-20)6-3-13-24-22(26)18-7-4-14-25(16-18)30(27,28)21-11-9-19(23)10-12-21/h2,5,8-12,15,18H,3-4,6-7,13-14,16H2,1H3,(H,24,26)/t18-/m0/s1
InChIKeyLBWPOKPSOAFTIX-SFHVURJKSA-N
MW434.53 g/mol
LogP2.98
Rot. Bonds8

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

(3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methoxyphenyl)propyl]piperidine-3-carboxamide (PubChem CID 100670690) has the molecular formula C22H27FN2O4S and a molecular weight of 434.53 g/mol. Its IUPAC name is (3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methoxyphenyl)propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methoxyphenyl)propyl]piperidine-3-carboxamide
PubChem CID100670690
Molecular FormulaC22H27FN2O4S
Molecular Weight434.53 g/mol
Exact Mass434.17
IUPAC Name(3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methoxyphenyl)propyl]piperidine-3-carboxamide
SMILESCOc1cccc(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H27FN2O4S/c1-29-20-8-2-5-17(15-20)6-3-13-24-22(26)18-7-4-14-25(16-18)30(27,28)21-11-9-19(23)10-12-21/h2,5,8-12,15,18H,3-4,6-7,13-14,16H2,1H3,(H,24,26)/t18-/m0/s1
InChIKeyLBWPOKPSOAFTIX-SFHVURJKSA-N
XLogP2.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.98
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
(3R)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methylphenyl)propyl]piperidine-3-carboxamide
CID 100669260
1-(4-fluorophenyl)sulfonyl-N-[3-(3-methylphenyl)propyl]piperidine-3-carboxamide
CID 133168217
(3S)-1-(4-chlorophenyl)sulfonyl-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
CID 100675660
N-[3-(4-fluorophenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168061
N-[3-(4-ethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 133168291
(3-methoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 55414190
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 2968136
1-(benzenesulfonyl)-N-[3-(3-methoxyphenyl)propyl]piperidine-4-carboxamide
CID 100645726
1-(4-fluorophenyl)sulfonyl-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-4-carboxamide
CID 100652484
(3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
CID 100670759
1-(4-chlorophenyl)sulfonyl-N-[3-(4-methoxyphenyl)propyl]piperidine-3-carboxamide
CID 55920266

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methoxyphenyl)propyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methoxyphenyl)propyl]piperidine-3-carboxamide (CID 100670690) is (3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methoxyphenyl)propyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methoxyphenyl)propyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methoxyphenyl)propyl]piperidine-3-carboxamide is COc1cccc(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1.
What is the InChIKey of (3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methoxyphenyl)propyl]piperidine-3-carboxamide?
The InChIKey is LBWPOKPSOAFTIX-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27FN2O4S/c1-29-20-8-2-5-17(15-20)6-3-13-24-22(26)18-7-4-14-25(16-18)30(27,28)21-11-9-19(23)10-12-21/h2,5,8-12,15,18H,3-4,6-7,13-14,16H2,1H3,(H,24,26)/t18-/m0/s1.
What are the key properties of (3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methoxyphenyl)propyl]piperidine-3-carboxamide?
(3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methoxyphenyl)propyl]piperidine-3-carboxamide has a molecular weight of 434.53 g/mol, XLogP of 2.98, 8 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-(3-methoxyphenyl)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 100670690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).