5-chloro-N-[4-[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;sulfane

C22H24Cl2FN3O4S — CID 163457714

IUPAC5-chloro-N-[4-[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;sulfane
SMILESO=C(NN1CCN(C[C@H](O)COc2ccc(Cl)c(F)c2)CC1)c1cc2cc(Cl)ccc2o1.S
InChIInChI=1S/C22H22Cl2FN3O4.H2S/c23-15-1-4-20-14(9-15)10-21(32-20)22(30)26-28-7-5-27(6-8-28)12-16(29)13-31-17-2-3-18(24)19(25)11-17;/h1-4,9-11,16,29H,5-8,12-13H2,(H,26,30);1H2/t16-;/m0./s1
InChIKeyBLWPBQJHXRTKJU-NTISSMGPSA-N
MW516.42 g/mol
LogP3.69
Rot. Bonds7

About 5-chloro-N-[4-[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;sulfane

5-chloro-N-[4-[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;sulfane (PubChem CID 163457714) has the molecular formula C22H24Cl2FN3O4S and a molecular weight of 516.42 g/mol. Its IUPAC name is 5-chloro-N-[4-[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;sulfane.

Molecular Properties

Compound Name5-chloro-N-[4-[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;sulfane
PubChem CID163457714
Molecular FormulaC22H24Cl2FN3O4S
Molecular Weight516.42 g/mol
Exact Mass515.08
IUPAC Name5-chloro-N-[4-[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;sulfane
SMILESO=C(NN1CCN(C[C@H](O)COc2ccc(Cl)c(F)c2)CC1)c1cc2cc(Cl)ccc2o1.S
InChIInChI=1S/C22H22Cl2FN3O4.H2S/c23-15-1-4-20-14(9-15)10-21(32-20)22(30)26-28-7-5-27(6-8-28)12-16(29)13-31-17-2-3-18(24)19(25)11-17;/h1-4,9-11,16,29H,5-8,12-13H2,(H,26,30);1H2/t16-;/m0./s1
InChIKeyBLWPBQJHXRTKJU-NTISSMGPSA-N
XLogP3.69
TPSA78.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.42
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-1-benzofuran-2-carboxamide
CID 146457765
1-(5-chloro-1-benzofuran-2-yl)-3-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]propan-1-one
CID 159854450
2-(4-chloro-3-fluorophenoxy)-N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]acetamide
CID 146457928
5-chloro-N'-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]pyrrolidin-3-yl]-1-benzofuran-2-carbohydrazide
CID 155076352
5-chloro-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]-1-benzofuran-2-carboxamide
CID 155069095
1-(4-chloro-3-fluorophenoxy)-3-(4-nitrosopiperazin-1-yl)propan-2-ol
CID 146458065
5-chloro-N-piperidin-1-yl-1-benzofuran-2-carboxamide
CID 9272241
6-chloro-N-[4-[(3S)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]quinoline-2-carboxamide;sulfane
CID 163693863
[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]methyl carbamate
CID 175195941
5-chloro-N-[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]pyridine-2-carboxamide
CID 146457770
5-chloro-N-[4-[(3R)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]pyridine-2-carboxamide
CID 158936552
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 71960280

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;sulfane?
The IUPAC name of 5-chloro-N-[4-[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;sulfane (CID 163457714) is 5-chloro-N-[4-[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;sulfane.
What is the SMILES notation for 5-chloro-N-[4-[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;sulfane?
The canonical SMILES for 5-chloro-N-[4-[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;sulfane is O=C(NN1CCN(C[C@H](O)COc2ccc(Cl)c(F)c2)CC1)c1cc2cc(Cl)ccc2o1.S.
What is the InChIKey of 5-chloro-N-[4-[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;sulfane?
The InChIKey is BLWPBQJHXRTKJU-NTISSMGPSA-N. The full InChI is InChI=1S/C22H22Cl2FN3O4.H2S/c23-15-1-4-20-14(9-15)10-21(32-20)22(30)26-28-7-5-27(6-8-28)12-16(29)13-31-17-2-3-18(24)19(25)11-17;/h1-4,9-11,16,29H,5-8,12-13H2,(H,26,30);1H2/t16-;/m0./s1.
What are the key properties of 5-chloro-N-[4-[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;sulfane?
5-chloro-N-[4-[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;sulfane has a molecular weight of 516.42 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;sulfane is sourced from PubChem (CID 163457714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).