2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide

C18H19ClF3N3O4S2 — CID 46820575

IUPAC2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
SMILESCC(C(=O)Nc1ccc(OC(F)(F)F)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C18H19ClF3N3O4S2/c1-12(17(26)23-13-2-4-14(5-3-13)29-18(20,21)22)24-8-10-25(11-9-24)31(27,28)16-7-6-15(19)30-16/h2-7,12H,8-11H2,1H3,(H,23,26)
InChIKeyGXAUKZWDGWYZAB-UHFFFAOYSA-N
MW497.95 g/mol
LogP3.63
Rot. Bonds6

About 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide

2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide (PubChem CID 46820575) has the molecular formula C18H19ClF3N3O4S2 and a molecular weight of 497.95 g/mol. Its IUPAC name is 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound Name2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
PubChem CID46820575
Molecular FormulaC18H19ClF3N3O4S2
Molecular Weight497.95 g/mol
Exact Mass497.05
IUPAC Name2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
SMILESCC(C(=O)Nc1ccc(OC(F)(F)F)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C18H19ClF3N3O4S2/c1-12(17(26)23-13-2-4-14(5-3-13)29-18(20,21)22)24-8-10-25(11-9-24)31(27,28)16-7-6-15(19)30-16/h2-7,12H,8-11H2,1H3,(H,23,26)
InChIKeyGXAUKZWDGWYZAB-UHFFFAOYSA-N
XLogP3.63
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.95
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide?
The IUPAC name of 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide (CID 46820575) is 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide.
What is the SMILES notation for 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide?
The canonical SMILES for 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide is CC(C(=O)Nc1ccc(OC(F)(F)F)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide?
The InChIKey is GXAUKZWDGWYZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N3O4S2/c1-12(17(26)23-13-2-4-14(5-3-13)29-18(20,21)22)24-8-10-25(11-9-24)31(27,28)16-7-6-15(19)30-16/h2-7,12H,8-11H2,1H3,(H,23,26).
What are the key properties of 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide?
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide has a molecular weight of 497.95 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 46820575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).