3-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-ol;1-fluoro-4-methylbenzene

C21H27ClFNO4S — CID 142175614

IUPAC3-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-ol;1-fluoro-4-methylbenzene
SMILESCc1ccc(F)cc1.O=S(=O)(c1ccc(Cl)cc1)N1CCC(OCCCO)CC1
InChIInChI=1S/C14H20ClNO4S.C7H7F/c15-12-2-4-14(5-3-12)21(18,19)16-8-6-13(7-9-16)20-11-1-10-17;1-6-2-4-7(8)5-3-6/h2-5,13,17H,1,6-11H2;2-5H,1H3
InChIKeyRJUVTSXBOIGUJR-UHFFFAOYSA-N
MW443.97 g/mol
LogP4.03
Rot. Bonds6

About 3-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-ol;1-fluoro-4-methylbenzene

3-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-ol;1-fluoro-4-methylbenzene (PubChem CID 142175614) has the molecular formula C21H27ClFNO4S and a molecular weight of 443.97 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-ol;1-fluoro-4-methylbenzene.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-ol;1-fluoro-4-methylbenzene
PubChem CID142175614
Molecular FormulaC21H27ClFNO4S
Molecular Weight443.97 g/mol
Exact Mass443.13
IUPAC Name3-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-ol;1-fluoro-4-methylbenzene
SMILESCc1ccc(F)cc1.O=S(=O)(c1ccc(Cl)cc1)N1CCC(OCCCO)CC1
InChIInChI=1S/C14H20ClNO4S.C7H7F/c15-12-2-4-14(5-3-12)21(18,19)16-8-6-13(7-9-16)20-11-1-10-17;1-6-2-4-7(8)5-3-6/h2-5,13,17H,1,6-11H2;2-5H,1H3
InChIKeyRJUVTSXBOIGUJR-UHFFFAOYSA-N
XLogP4.03
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.97
LogP ≤ 54.03
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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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-ol;1-fluoro-4-methylbenzene?
The IUPAC name of 3-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-ol;1-fluoro-4-methylbenzene (CID 142175614) is 3-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-ol;1-fluoro-4-methylbenzene.
What is the SMILES notation for 3-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-ol;1-fluoro-4-methylbenzene?
The canonical SMILES for 3-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-ol;1-fluoro-4-methylbenzene is Cc1ccc(F)cc1.O=S(=O)(c1ccc(Cl)cc1)N1CCC(OCCCO)CC1.
What is the InChIKey of 3-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-ol;1-fluoro-4-methylbenzene?
The InChIKey is RJUVTSXBOIGUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4S.C7H7F/c15-12-2-4-14(5-3-12)21(18,19)16-8-6-13(7-9-16)20-11-1-10-17;1-6-2-4-7(8)5-3-6/h2-5,13,17H,1,6-11H2;2-5H,1H3.
What are the key properties of 3-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-ol;1-fluoro-4-methylbenzene?
3-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-ol;1-fluoro-4-methylbenzene has a molecular weight of 443.97 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-ol;1-fluoro-4-methylbenzene is sourced from PubChem (CID 142175614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).