[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone

C18H17BrF2N2O4S — CID 55344306

IUPAC[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
SMILESO=C(c1cccc(OC(F)F)c1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C18H17BrF2N2O4S/c19-14-4-2-6-16(12-14)28(25,26)23-9-7-22(8-10-23)17(24)13-3-1-5-15(11-13)27-18(20)21/h1-6,11-12,18H,7-10H2
InChIKeyVRXZVSWEOBMCFC-UHFFFAOYSA-N
MW475.31 g/mol
LogP3.20
Rot. Bonds5

About [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone

[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone (PubChem CID 55344306) has the molecular formula C18H17BrF2N2O4S and a molecular weight of 475.31 g/mol. Its IUPAC name is [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
PubChem CID55344306
Molecular FormulaC18H17BrF2N2O4S
Molecular Weight475.31 g/mol
Exact Mass474.01
IUPAC Name[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
SMILESO=C(c1cccc(OC(F)F)c1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C18H17BrF2N2O4S/c19-14-4-2-6-16(12-14)28(25,26)23-9-7-22(8-10-23)17(24)13-3-1-5-15(11-13)27-18(20)21/h1-6,11-12,18H,7-10H2
InChIKeyVRXZVSWEOBMCFC-UHFFFAOYSA-N
XLogP3.20
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.31
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone with MolForge

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Related Compounds

[3-(difluoromethoxy)phenyl]-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26204321
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3,4-dichlorophenyl)methanone
CID 26559266
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 27829290
4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 26559281
N-[3-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 31239856
(3-bromophenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 34518015
[3-(difluoromethoxy)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 2312190
[4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]phenyl]urea
CID 26064816
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(5-bromothiophen-2-yl)methanone
CID 26559292
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 26559299
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 26559298
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 26869413

Frequently Asked Questions

What is the IUPAC name of [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone?
The IUPAC name of [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone (CID 55344306) is [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone.
What is the SMILES notation for [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone is O=C(c1cccc(OC(F)F)c1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone?
The InChIKey is VRXZVSWEOBMCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF2N2O4S/c19-14-4-2-6-16(12-14)28(25,26)23-9-7-22(8-10-23)17(24)13-3-1-5-15(11-13)27-18(20)21/h1-6,11-12,18H,7-10H2.
What are the key properties of [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone?
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone has a molecular weight of 475.31 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone is sourced from PubChem (CID 55344306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).