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

C18H20ClF2N3O4S2 — CID 46820576

IUPAC2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[4-(difluoromethoxy)phenyl]propanamide
SMILESCC(C(=O)Nc1ccc(OC(F)F)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C18H20ClF2N3O4S2/c1-12(17(25)22-13-2-4-14(5-3-13)28-18(20)21)23-8-10-24(11-9-23)30(26,27)16-7-6-15(19)29-16/h2-7,12,18H,8-11H2,1H3,(H,22,25)
InChIKeyWTLMVUBRBQAVOR-UHFFFAOYSA-N
MW479.96 g/mol
LogP3.34
Rot. Bonds7

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

2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[4-(difluoromethoxy)phenyl]propanamide (PubChem CID 46820576) has the molecular formula C18H20ClF2N3O4S2 and a molecular weight of 479.96 g/mol. Its IUPAC name is 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[4-(difluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound Name2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[4-(difluoromethoxy)phenyl]propanamide
PubChem CID46820576
Molecular FormulaC18H20ClF2N3O4S2
Molecular Weight479.96 g/mol
Exact Mass479.06
IUPAC Name2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[4-(difluoromethoxy)phenyl]propanamide
SMILESCC(C(=O)Nc1ccc(OC(F)F)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C18H20ClF2N3O4S2/c1-12(17(25)22-13-2-4-14(5-3-13)28-18(20)21)23-8-10-24(11-9-23)30(26,27)16-7-6-15(19)29-16/h2-7,12,18H,8-11H2,1H3,(H,22,25)
InChIKeyWTLMVUBRBQAVOR-UHFFFAOYSA-N
XLogP3.34
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.96
LogP ≤ 53.34
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-(difluoromethoxy)phenyl]propanamide?
The IUPAC name of 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[4-(difluoromethoxy)phenyl]propanamide (CID 46820576) is 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[4-(difluoromethoxy)phenyl]propanamide.
What is the SMILES notation for 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[4-(difluoromethoxy)phenyl]propanamide?
The canonical SMILES for 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[4-(difluoromethoxy)phenyl]propanamide is CC(C(=O)Nc1ccc(OC(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-(difluoromethoxy)phenyl]propanamide?
The InChIKey is WTLMVUBRBQAVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF2N3O4S2/c1-12(17(25)22-13-2-4-14(5-3-13)28-18(20)21)23-8-10-24(11-9-23)30(26,27)16-7-6-15(19)29-16/h2-7,12,18H,8-11H2,1H3,(H,22,25).
What are the key properties of 2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[4-(difluoromethoxy)phenyl]propanamide?
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[4-(difluoromethoxy)phenyl]propanamide has a molecular weight of 479.96 g/mol, XLogP of 3.34, 7 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-(difluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 46820576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).