1-(azepan-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one

C20H27ClF3N3O3S — CID 46631714

IUPAC1-(azepan-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCCCCC1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H27ClF3N3O3S/c1-15(19(28)26-8-4-2-3-5-9-26)25-10-12-27(13-11-25)31(29,30)16-6-7-18(21)17(14-16)20(22,23)24/h6-7,14-15H,2-5,8-13H2,1H3
InChIKeyZCBZZZHKJOVLIH-UHFFFAOYSA-N
MW481.97 g/mol
LogP3.46
Rot. Bonds4

About 1-(azepan-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one

1-(azepan-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 46631714) has the molecular formula C20H27ClF3N3O3S and a molecular weight of 481.97 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
PubChem CID46631714
Molecular FormulaC20H27ClF3N3O3S
Molecular Weight481.97 g/mol
Exact Mass481.14
IUPAC Name1-(azepan-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCCCCC1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H27ClF3N3O3S/c1-15(19(28)26-8-4-2-3-5-9-26)25-10-12-27(13-11-25)31(29,30)16-6-7-18(21)17(14-16)20(22,23)24/h6-7,14-15H,2-5,8-13H2,1H3
InChIKeyZCBZZZHKJOVLIH-UHFFFAOYSA-N
XLogP3.46
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.97
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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N-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]cyclohexanecarboxamide
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1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-cyclopropyl-N-propan-2-ylpiperidine-4-carboxamide
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[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(4-hydroxyphenyl)methanone
CID 112767876
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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one (CID 46631714) is 1-(azepan-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one is CC(C(=O)N1CCCCCC1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is ZCBZZZHKJOVLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClF3N3O3S/c1-15(19(28)26-8-4-2-3-5-9-26)25-10-12-27(13-11-25)31(29,30)16-6-7-18(21)17(14-16)20(22,23)24/h6-7,14-15H,2-5,8-13H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one?
1-(azepan-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 481.97 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 46631714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).