1-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-(4-propoxyphenyl)propan-1-one

C23H28FNO4S — CID 99882953

IUPAC1-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-(4-propoxyphenyl)propan-1-one
SMILESCCCOc1ccc(CCC(=O)N2CCC[C@H](S(=O)(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C23H28FNO4S/c1-2-16-29-20-10-5-18(6-11-20)7-14-23(26)25-15-3-4-22(17-25)30(27,28)21-12-8-19(24)9-13-21/h5-6,8-13,22H,2-4,7,14-17H2,1H3/t22-/m0/s1
InChIKeyMIWYBCDASBIUHL-QFIPXVFZSA-N
MW433.55 g/mol
LogP4.01
Rot. Bonds8

About 1-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-(4-propoxyphenyl)propan-1-one

1-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-(4-propoxyphenyl)propan-1-one (PubChem CID 99882953) has the molecular formula C23H28FNO4S and a molecular weight of 433.55 g/mol. Its IUPAC name is 1-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-(4-propoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-(4-propoxyphenyl)propan-1-one
PubChem CID99882953
Molecular FormulaC23H28FNO4S
Molecular Weight433.55 g/mol
Exact Mass433.17
IUPAC Name1-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-(4-propoxyphenyl)propan-1-one
SMILESCCCOc1ccc(CCC(=O)N2CCC[C@H](S(=O)(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C23H28FNO4S/c1-2-16-29-20-10-5-18(6-11-20)7-14-23(26)25-15-3-4-22(17-25)30(27,28)21-12-8-19(24)9-13-21/h5-6,8-13,22H,2-4,7,14-17H2,1H3/t22-/m0/s1
InChIKeyMIWYBCDASBIUHL-QFIPXVFZSA-N
XLogP4.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 90589590
1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]propan-1-one
CID 57396619
2-(4-ethoxyphenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 90592934
1-(3-methylpiperazin-1-yl)-3-(4-propoxyphenyl)propan-1-one;hydrochloride
CID 119579077
1-[3-(4-propoxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 119166313
3-(4-fluorophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119395905
(3R)-1-[3-(4-ethoxyphenyl)propanoyl]piperidine-3-carboxylic acid
CID 124576550
3-(4-ethoxyphenyl)-1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]propan-1-one
CID 67299157
3-[(3S)-1-[3-(4-fluorophenoxy)propanoyl]piperidin-3-yl]propanoic acid
CID 129415349
3-(4-bromophenyl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one
CID 90593413
1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]pentan-1-one
CID 90589548
1-(1-oxo-1,4-thiazinan-4-yl)-3-(4-propoxyphenyl)propan-1-one
CID 71994883

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-(4-propoxyphenyl)propan-1-one?
The IUPAC name of 1-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-(4-propoxyphenyl)propan-1-one (CID 99882953) is 1-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-(4-propoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-(4-propoxyphenyl)propan-1-one?
The canonical SMILES for 1-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-(4-propoxyphenyl)propan-1-one is CCCOc1ccc(CCC(=O)N2CCC[C@H](S(=O)(=O)c3ccc(F)cc3)C2)cc1.
What is the InChIKey of 1-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-(4-propoxyphenyl)propan-1-one?
The InChIKey is MIWYBCDASBIUHL-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H28FNO4S/c1-2-16-29-20-10-5-18(6-11-20)7-14-23(26)25-15-3-4-22(17-25)30(27,28)21-12-8-19(24)9-13-21/h5-6,8-13,22H,2-4,7,14-17H2,1H3/t22-/m0/s1.
What are the key properties of 1-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-(4-propoxyphenyl)propan-1-one?
1-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-(4-propoxyphenyl)propan-1-one has a molecular weight of 433.55 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-(4-propoxyphenyl)propan-1-one is sourced from PubChem (CID 99882953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).