6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol;ethane

C19H32ClFN2O3S — CID 144967064

IUPAC6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol;ethane
SMILESCC.CC.Nc1ccc(Cl)c(S(=O)(=O)C2(F)CCN(C3CCC3)CC2)c1O
InChIInChI=1S/C15H20ClFN2O3S.2C2H6/c16-11-4-5-12(18)13(20)14(11)23(21,22)15(17)6-8-19(9-7-15)10-2-1-3-10;2*1-2/h4-5,10,20H,1-3,6-9,18H2;2*1-2H3
InChIKeyDIKUDQJBLXDKRO-UHFFFAOYSA-N
MW422.99 g/mol
LogP4.77
Rot. Bonds3

About 6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol;ethane

6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol;ethane (PubChem CID 144967064) has the molecular formula C19H32ClFN2O3S and a molecular weight of 422.99 g/mol. Its IUPAC name is 6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol;ethane.

Molecular Properties

Compound Name6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol;ethane
PubChem CID144967064
Molecular FormulaC19H32ClFN2O3S
Molecular Weight422.99 g/mol
Exact Mass422.18
IUPAC Name6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol;ethane
SMILESCC.CC.Nc1ccc(Cl)c(S(=O)(=O)C2(F)CCN(C3CCC3)CC2)c1O
InChIInChI=1S/C15H20ClFN2O3S.2C2H6/c16-11-4-5-12(18)13(20)14(11)23(21,22)15(17)6-8-19(9-7-15)10-2-1-3-10;2*1-2/h4-5,10,20H,1-3,6-9,18H2;2*1-2H3
InChIKeyDIKUDQJBLXDKRO-UHFFFAOYSA-N
XLogP4.77
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.99
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118554787
1-[4-chloro-3-(1-cyclobutylpiperidin-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 129316018
1-[4-chloro-3-(1-cyclobutyl-4-methylpiperidin-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 129316000
1-(4-Chloro-2-hydroxy-3-propan-2-ylsulfonylphenyl)-3-(1-methylpiperidin-4-yl)urea
CID 137649241
6-Amino-3-chloro-2-(3,3-difluoropyrrolidin-1-yl)sulfonylphenol
CID 118540353
Tert-butyl 4-(3-amino-6-chloro-2-hydroxyphenyl)sulfonyl-4-fluoropiperidine-1-carboxylate
CID 118540436
6-Amino-3-chloro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenol
CID 118540477
6-Amino-3-chloro-2-(3-fluorooxetan-3-yl)sulfonylphenol
CID 118540480
6-Amino-3-chloro-2-(1,1-difluoroethylsulfonyl)phenol
CID 118540487
1-[(1S)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(1-ethyl-4-fluoropiperidin-4-yl)sulfonyl-2-hydroxyphenyl]urea
CID 118540547
1-(2-Chlorocyclopent-2-en-1-yl)-3-[4-chloro-3-(1-ethyl-4-fluoropiperidin-4-yl)sulfonyl-2-hydroxyphenyl]urea
CID 118540548
6-Amino-3-chloro-2-(3-fluoroazetidin-1-yl)sulfonylphenol
CID 118540555

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol;ethane?
The IUPAC name of 6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol;ethane (CID 144967064) is 6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol;ethane.
What is the SMILES notation for 6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol;ethane?
The canonical SMILES for 6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol;ethane is CC.CC.Nc1ccc(Cl)c(S(=O)(=O)C2(F)CCN(C3CCC3)CC2)c1O.
What is the InChIKey of 6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol;ethane?
The InChIKey is DIKUDQJBLXDKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O3S.2C2H6/c16-11-4-5-12(18)13(20)14(11)23(21,22)15(17)6-8-19(9-7-15)10-2-1-3-10;2*1-2/h4-5,10,20H,1-3,6-9,18H2;2*1-2H3.
What are the key properties of 6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol;ethane?
6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol;ethane has a molecular weight of 422.99 g/mol, XLogP of 4.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-chloro-2-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonylphenol;ethane is sourced from PubChem (CID 144967064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).