6-chloro-N-[4-[(3S)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]quinoline-2-carboxamide;sulfane

C25H28Cl2FN3O3S — CID 163693863

IUPAC6-chloro-N-[4-[(3S)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]quinoline-2-carboxamide;sulfane
SMILESO=C(NN1CCC(CC[C@H](O)COc2ccc(Cl)c(F)c2)CC1)c1ccc2cc(Cl)ccc2n1.S
InChIInChI=1S/C25H26Cl2FN3O3.H2S/c26-18-3-8-23-17(13-18)2-7-24(29-23)25(33)30-31-11-9-16(10-12-31)1-4-19(32)15-34-20-5-6-21(27)22(28)14-20;/h2-3,5-8,13-14,16,19,32H,1,4,9-12,15H2,(H,30,33);1H2/t19-;/m0./s1
InChIKeyJVGUDRGOZFMEKS-FYZYNONXSA-N
MW540.49 g/mol
LogP5.37
Rot. Bonds8

About 6-chloro-N-[4-[(3S)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]quinoline-2-carboxamide;sulfane

6-chloro-N-[4-[(3S)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]quinoline-2-carboxamide;sulfane (PubChem CID 163693863) has the molecular formula C25H28Cl2FN3O3S and a molecular weight of 540.49 g/mol. Its IUPAC name is 6-chloro-N-[4-[(3S)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]quinoline-2-carboxamide;sulfane.

Molecular Properties

Compound Name6-chloro-N-[4-[(3S)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]quinoline-2-carboxamide;sulfane
PubChem CID163693863
Molecular FormulaC25H28Cl2FN3O3S
Molecular Weight540.49 g/mol
Exact Mass539.12
IUPAC Name6-chloro-N-[4-[(3S)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]quinoline-2-carboxamide;sulfane
SMILESO=C(NN1CCC(CC[C@H](O)COc2ccc(Cl)c(F)c2)CC1)c1ccc2cc(Cl)ccc2n1.S
InChIInChI=1S/C25H26Cl2FN3O3.H2S/c26-18-3-8-23-17(13-18)2-7-24(29-23)25(33)30-31-11-9-16(10-12-31)1-4-19(32)15-34-20-5-6-21(27)22(28)14-20;/h2-3,5-8,13-14,16,19,32H,1,4,9-12,15H2,(H,30,33);1H2/t19-;/m0./s1
InChIKeyJVGUDRGOZFMEKS-FYZYNONXSA-N
XLogP5.37
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.49
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-chloro-N-[4-[(3S)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]quinoline-2-carboxamide;sulfane with MolForge

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Related Compounds

5-chloro-N-[4-[(3R)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]pyridine-2-carboxamide
CID 158936552
6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-1-yl]quinoline-2-carboxamide
CID 146458048
6-chloro-N-[4-[3-(4-chloro-3-fluorophenoxy)propylamino]piperidin-1-yl]quinoline-2-carboxamide
CID 166828255
5-chloro-N-[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]pyridine-2-carboxamide
CID 146457770
6-chloro-N-[1-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]piperidin-4-yl]quinoline-2-carboxamide
CID 158469591
tert-butyl N-[[1-[(6-chloroquinoline-2-carbonyl)amino]piperidin-4-yl]methyl]carbamate
CID 155741710
6-chloro-N-[4-[2-(4-chloro-3-fluorophenoxy)ethylamino]cyclohexyl]quinoline-2-carboxamide
CID 138678465
5-chloro-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-1-benzofuran-2-carboxamide
CID 146457765
5-chloro-N-[4-[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;sulfane
CID 163457714
6-chloro-N-[1-[3-(4-chloro-3-fluorophenoxy)propyl]pyrrolidin-3-yl]quinoline-2-carboxamide;1-[3-(4-chloro-3-fluorophenoxy)propyl]pyrrolidin-3-amine;6-chloroquinoline-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 161219976
1-(5-chloro-1-benzofuran-2-yl)-3-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]propan-1-one
CID 159854450
5-chloro-N'-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]pyrrolidin-3-yl]-1-benzofuran-2-carbohydrazide
CID 155076352

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-[(3S)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]quinoline-2-carboxamide;sulfane?
The IUPAC name of 6-chloro-N-[4-[(3S)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]quinoline-2-carboxamide;sulfane (CID 163693863) is 6-chloro-N-[4-[(3S)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]quinoline-2-carboxamide;sulfane.
What is the SMILES notation for 6-chloro-N-[4-[(3S)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]quinoline-2-carboxamide;sulfane?
The canonical SMILES for 6-chloro-N-[4-[(3S)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]quinoline-2-carboxamide;sulfane is O=C(NN1CCC(CC[C@H](O)COc2ccc(Cl)c(F)c2)CC1)c1ccc2cc(Cl)ccc2n1.S.
What is the InChIKey of 6-chloro-N-[4-[(3S)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]quinoline-2-carboxamide;sulfane?
The InChIKey is JVGUDRGOZFMEKS-FYZYNONXSA-N. The full InChI is InChI=1S/C25H26Cl2FN3O3.H2S/c26-18-3-8-23-17(13-18)2-7-24(29-23)25(33)30-31-11-9-16(10-12-31)1-4-19(32)15-34-20-5-6-21(27)22(28)14-20;/h2-3,5-8,13-14,16,19,32H,1,4,9-12,15H2,(H,30,33);1H2/t19-;/m0./s1.
What are the key properties of 6-chloro-N-[4-[(3S)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]quinoline-2-carboxamide;sulfane?
6-chloro-N-[4-[(3S)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]quinoline-2-carboxamide;sulfane has a molecular weight of 540.49 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-[(3S)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]quinoline-2-carboxamide;sulfane is sourced from PubChem (CID 163693863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).