1-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol

C12H16ClFN2O3S — CID 103052245

IUPAC1-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol
SMILESCC1CN(S(=O)(=O)c2cc(Cl)cc(N)c2F)CCC1O
InChIInChI=1S/C12H16ClFN2O3S/c1-7-6-16(3-2-10(7)17)20(18,19)11-5-8(13)4-9(15)12(11)14/h4-5,7,10,17H,2-3,6,15H2,1H3
InChIKeyJMDOXHXRBLXWFX-UHFFFAOYSA-N
MW322.79 g/mol
LogP1.45
Rot. Bonds2

About 1-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol

1-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol (PubChem CID 103052245) has the molecular formula C12H16ClFN2O3S and a molecular weight of 322.79 g/mol. Its IUPAC name is 1-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol
PubChem CID103052245
Molecular FormulaC12H16ClFN2O3S
Molecular Weight322.79 g/mol
Exact Mass322.06
IUPAC Name1-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol
SMILESCC1CN(S(=O)(=O)c2cc(Cl)cc(N)c2F)CCC1O
InChIInChI=1S/C12H16ClFN2O3S/c1-7-6-16(3-2-10(7)17)20(18,19)11-5-8(13)4-9(15)12(11)14/h4-5,7,10,17H,2-3,6,15H2,1H3
InChIKeyJMDOXHXRBLXWFX-UHFFFAOYSA-N
XLogP1.45
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-5-chloro-2-fluorophenyl)sulfonylpyrrolidin-3-ol
CID 103051379
1-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114677561
5-chloro-3-(3-ethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline
CID 103052019
1-(2-amino-5-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114677579
(3S,4S)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 99828026
1-(3-amino-4-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114677569
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-5-chloro-2-fluoroaniline
CID 103050808
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-chloro-2-fluoroaniline
CID 103051918
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-5-chloro-2-fluoroaniline
CID 103051660
1-(2-chloro-4-methylphenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114680582
1-(3-amino-2-bromo-5-chlorophenyl)sulfonylpyrrolidin-3-ol
CID 62956549
5-chloro-2-fluoro-3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215060

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol?
The IUPAC name of 1-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol (CID 103052245) is 1-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol.
What is the SMILES notation for 1-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol?
The canonical SMILES for 1-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol is CC1CN(S(=O)(=O)c2cc(Cl)cc(N)c2F)CCC1O.
What is the InChIKey of 1-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol?
The InChIKey is JMDOXHXRBLXWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O3S/c1-7-6-16(3-2-10(7)17)20(18,19)11-5-8(13)4-9(15)12(11)14/h4-5,7,10,17H,2-3,6,15H2,1H3.
What are the key properties of 1-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol?
1-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol has a molecular weight of 322.79 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol is sourced from PubChem (CID 103052245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).