2-(difluoromethylsulfanyl)-N-[4-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide

C22H21F2N5O3S2 — CID 42318251

IUPAC2-(difluoromethylsulfanyl)-N-[4-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCN(c3cnccn3)CC2)cc1)c1ccccc1SC(F)F
InChIInChI=1S/C22H21F2N5O3S2/c23-22(24)33-19-4-2-1-3-18(19)21(30)27-16-5-7-17(8-6-16)34(31,32)29-13-11-28(12-14-29)20-15-25-9-10-26-20/h1-10,15,22H,11-14H2,(H,27,30)
InChIKeyNLUHBEIPICXBBI-UHFFFAOYSA-N
MW505.57 g/mol
LogP3.55
Rot. Bonds7

About 2-(difluoromethylsulfanyl)-N-[4-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide

2-(difluoromethylsulfanyl)-N-[4-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide (PubChem CID 42318251) has the molecular formula C22H21F2N5O3S2 and a molecular weight of 505.57 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-N-[4-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide.

Molecular Properties

Compound Name2-(difluoromethylsulfanyl)-N-[4-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide
PubChem CID42318251
Molecular FormulaC22H21F2N5O3S2
Molecular Weight505.57 g/mol
Exact Mass505.11
IUPAC Name2-(difluoromethylsulfanyl)-N-[4-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCN(c3cnccn3)CC2)cc1)c1ccccc1SC(F)F
InChIInChI=1S/C22H21F2N5O3S2/c23-22(24)33-19-4-2-1-3-18(19)21(30)27-16-5-7-17(8-6-16)34(31,32)29-13-11-28(12-14-29)20-15-25-9-10-26-20/h1-10,15,22H,11-14H2,(H,27,30)
InChIKeyNLUHBEIPICXBBI-UHFFFAOYSA-N
XLogP3.55
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-fluoro-N-[4-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 42317902
N-[4-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]naphthalene-2-carboxamide
CID 42317966
2,4-dichloro-N-[4-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 42317930
2-phenyl-N-[4-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 42318039
2-chloro-N-[4-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 42317830
3,4-dimethyl-N-[4-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 42317857
2-propyl-N-[4-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]pentanamide
CID 42317806
N-[4-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]butanamide
CID 42317786
2-(2-methoxyphenoxy)-N-[4-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 42318009
2-cyclohexyl-N-[4-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 42317816
2-(4-ethoxyphenyl)-N-[4-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 42318049
2-chloro-N-[6-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
CID 42857314

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfanyl)-N-[4-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide?
The IUPAC name of 2-(difluoromethylsulfanyl)-N-[4-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide (CID 42318251) is 2-(difluoromethylsulfanyl)-N-[4-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide.
What is the SMILES notation for 2-(difluoromethylsulfanyl)-N-[4-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide?
The canonical SMILES for 2-(difluoromethylsulfanyl)-N-[4-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide is O=C(Nc1ccc(S(=O)(=O)N2CCN(c3cnccn3)CC2)cc1)c1ccccc1SC(F)F.
What is the InChIKey of 2-(difluoromethylsulfanyl)-N-[4-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide?
The InChIKey is NLUHBEIPICXBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O3S2/c23-22(24)33-19-4-2-1-3-18(19)21(30)27-16-5-7-17(8-6-16)34(31,32)29-13-11-28(12-14-29)20-15-25-9-10-26-20/h1-10,15,22H,11-14H2,(H,27,30).
What are the key properties of 2-(difluoromethylsulfanyl)-N-[4-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide?
2-(difluoromethylsulfanyl)-N-[4-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide has a molecular weight of 505.57 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfanyl)-N-[4-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide is sourced from PubChem (CID 42318251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).