2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide

C18H21ClFN3O3S2 — CID 46562864

IUPAC2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCC(C(=O)NCc1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C18H21ClFN3O3S2/c1-13(18(24)21-12-14-2-4-15(20)5-3-14)22-8-10-23(11-9-22)28(25,26)17-7-6-16(19)27-17/h2-7,13H,8-12H2,1H3,(H,21,24)
InChIKeyDBZJQECLMLHJNE-UHFFFAOYSA-N
MW445.97 g/mol
LogP2.55
Rot. Bonds6

About 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide

2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 46562864) has the molecular formula C18H21ClFN3O3S2 and a molecular weight of 445.97 g/mol. Its IUPAC name is 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
PubChem CID46562864
Molecular FormulaC18H21ClFN3O3S2
Molecular Weight445.97 g/mol
Exact Mass445.07
IUPAC Name2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCC(C(=O)NCc1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C18H21ClFN3O3S2/c1-13(18(24)21-12-14-2-4-15(20)5-3-14)22-8-10-23(11-9-22)28(25,26)17-7-6-16(19)27-17/h2-7,13H,8-12H2,1H3,(H,21,24)
InChIKeyDBZJQECLMLHJNE-UHFFFAOYSA-N
XLogP2.55
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The IUPAC name of 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide (CID 46562864) is 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The canonical SMILES for 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide is CC(C(=O)NCc1ccc(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-fluorophenyl)methyl]propanamide?
The InChIKey is DBZJQECLMLHJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3O3S2/c1-13(18(24)21-12-14-2-4-15(20)5-3-14)22-8-10-23(11-9-22)28(25,26)17-7-6-16(19)27-17/h2-7,13H,8-12H2,1H3,(H,21,24).
What are the key properties of 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide?
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 445.97 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 46562864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).