(3-bromo-2-hydroxy-5-methylphenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone

C18H17BrF2N2O4S — CID 55940824

IUPAC(3-bromo-2-hydroxy-5-methylphenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1cc(Br)c(O)c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c1
InChIInChI=1S/C18H17BrF2N2O4S/c1-11-8-13(17(24)14(19)9-11)18(25)22-4-6-23(7-5-22)28(26,27)12-2-3-15(20)16(21)10-12/h2-3,8-10,24H,4-7H2,1H3
InChIKeyCUZVVDVBFUZHCZ-UHFFFAOYSA-N
MW475.31 g/mol
LogP2.89
Rot. Bonds3

About (3-bromo-2-hydroxy-5-methylphenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone

(3-bromo-2-hydroxy-5-methylphenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 55940824) has the molecular formula C18H17BrF2N2O4S and a molecular weight of 475.31 g/mol. Its IUPAC name is (3-bromo-2-hydroxy-5-methylphenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-2-hydroxy-5-methylphenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID55940824
Molecular FormulaC18H17BrF2N2O4S
Molecular Weight475.31 g/mol
Exact Mass474.01
IUPAC Name(3-bromo-2-hydroxy-5-methylphenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1cc(Br)c(O)c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c1
InChIInChI=1S/C18H17BrF2N2O4S/c1-11-8-13(17(24)14(19)9-11)18(25)22-4-6-23(7-5-22)28(26,27)12-2-3-15(20)16(21)10-12/h2-3,8-10,24H,4-7H2,1H3
InChIKeyCUZVVDVBFUZHCZ-UHFFFAOYSA-N
XLogP2.89
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.31
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-bromo-2-hydroxy-5-methylphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 55929141
(2,5-difluorophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 30485284
(5-bromo-2-fluorophenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 26872183
(3-bromo-2-hydroxy-5-methylphenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 55928835
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 4828425
(1-tert-butyl-5-methylpyrazol-4-yl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 46489820
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 38488057
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51154217
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 38700227
N-[2-[4-(3,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]methanesulfonamide
CID 55350252
(2-chloro-6-fluorophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 38167847
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 8924723

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-hydroxy-5-methylphenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (3-bromo-2-hydroxy-5-methylphenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone (CID 55940824) is (3-bromo-2-hydroxy-5-methylphenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (3-bromo-2-hydroxy-5-methylphenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (3-bromo-2-hydroxy-5-methylphenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone is Cc1cc(Br)c(O)c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c1.
What is the InChIKey of (3-bromo-2-hydroxy-5-methylphenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is CUZVVDVBFUZHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF2N2O4S/c1-11-8-13(17(24)14(19)9-11)18(25)22-4-6-23(7-5-22)28(26,27)12-2-3-15(20)16(21)10-12/h2-3,8-10,24H,4-7H2,1H3.
What are the key properties of (3-bromo-2-hydroxy-5-methylphenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
(3-bromo-2-hydroxy-5-methylphenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 475.31 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-hydroxy-5-methylphenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 55940824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).