[(3S)-1-(2-chloro-4-fluorophenyl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol

C15H19ClFNO3S — CID 97140915

IUPAC[(3S)-1-(2-chloro-4-fluorophenyl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol
SMILESC=CC[C@@]1(CO)CCCN(S(=O)(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C15H19ClFNO3S/c1-2-6-15(11-19)7-3-8-18(10-15)22(20,21)14-5-4-12(17)9-13(14)16/h2,4-5,9,19H,1,3,6-8,10-11H2/t15-/m1/s1
InChIKeyRIJKALLYHJSVLB-OAHLLOKOSA-N
MW347.84 g/mol
LogP2.82
Rot. Bonds5

About [(3S)-1-(2-chloro-4-fluorophenyl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol

[(3S)-1-(2-chloro-4-fluorophenyl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol (PubChem CID 97140915) has the molecular formula C15H19ClFNO3S and a molecular weight of 347.84 g/mol. Its IUPAC name is [(3S)-1-(2-chloro-4-fluorophenyl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-1-(2-chloro-4-fluorophenyl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol
PubChem CID97140915
Molecular FormulaC15H19ClFNO3S
Molecular Weight347.84 g/mol
Exact Mass347.08
IUPAC Name[(3S)-1-(2-chloro-4-fluorophenyl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol
SMILESC=CC[C@@]1(CO)CCCN(S(=O)(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C15H19ClFNO3S/c1-2-6-15(11-19)7-3-8-18(10-15)22(20,21)14-5-4-12(17)9-13(14)16/h2,4-5,9,19H,1,3,6-8,10-11H2/t15-/m1/s1
InChIKeyRIJKALLYHJSVLB-OAHLLOKOSA-N
XLogP2.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4-fluorophenyl)sulfonyl-3-methylpiperidin-3-ol
CID 115872362
[1-(benzenesulfonyl)-3-prop-2-enylpiperidin-3-yl]methanol
CID 72844633
[3-benzyl-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]methanol
CID 45210574
(1-benzylsulfonyl-3-prop-2-enylpiperidin-3-yl)methanol
CID 72887102
[(3R)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol
CID 97137341
[(3S)-1-(2-chlorophenyl)sulfonyl-3-ethylpiperidin-3-yl]methanol
CID 97133385
3-chloro-4-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 131916912
(3R)-1-(2-chloro-4-fluorophenyl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol
CID 97239536
1-(2-chloro-4-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81103524
(3-chloro-4-fluorophenyl)-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone
CID 72905035
4-(2-chloro-4-fluorophenyl)sulfonylpiperazine-2,6-dione
CID 66083632
1-(2-chloro-4-fluorophenyl)sulfonylpiperazine;hydrochloride
CID 119961774

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(2-chloro-4-fluorophenyl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol?
The IUPAC name of [(3S)-1-(2-chloro-4-fluorophenyl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol (CID 97140915) is [(3S)-1-(2-chloro-4-fluorophenyl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol.
What is the SMILES notation for [(3S)-1-(2-chloro-4-fluorophenyl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol?
The canonical SMILES for [(3S)-1-(2-chloro-4-fluorophenyl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol is C=CC[C@@]1(CO)CCCN(S(=O)(=O)c2ccc(F)cc2Cl)C1.
What is the InChIKey of [(3S)-1-(2-chloro-4-fluorophenyl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol?
The InChIKey is RIJKALLYHJSVLB-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H19ClFNO3S/c1-2-6-15(11-19)7-3-8-18(10-15)22(20,21)14-5-4-12(17)9-13(14)16/h2,4-5,9,19H,1,3,6-8,10-11H2/t15-/m1/s1.
What are the key properties of [(3S)-1-(2-chloro-4-fluorophenyl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol?
[(3S)-1-(2-chloro-4-fluorophenyl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol has a molecular weight of 347.84 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(2-chloro-4-fluorophenyl)sulfonyl-3-prop-2-enylpiperidin-3-yl]methanol is sourced from PubChem (CID 97140915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).