[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone

C19H22N2O6S2 — CID 55866133

IUPAC[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)c3ccccc3O)CC2)c(S(C)(=O)=O)c1
InChIInChI=1S/C19H22N2O6S2/c1-28(24,25)14-7-8-16(18(13-14)29(2,26)27)20-9-11-21(12-10-20)19(23)15-5-3-4-6-17(15)22/h3-8,13,22H,9-12H2,1-2H3
InChIKeyDHENNKWOTVKKCQ-UHFFFAOYSA-N
MW438.53 g/mol
LogP1.16
Rot. Bonds4

About [4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone

[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone (PubChem CID 55866133) has the molecular formula C19H22N2O6S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is [4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
PubChem CID55866133
Molecular FormulaC19H22N2O6S2
Molecular Weight438.53 g/mol
Exact Mass438.09
IUPAC Name[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)c3ccccc3O)CC2)c(S(C)(=O)=O)c1
InChIInChI=1S/C19H22N2O6S2/c1-28(24,25)14-7-8-16(18(13-14)29(2,26)27)20-9-11-21(12-10-20)19(23)15-5-3-4-6-17(15)22/h3-8,13,22H,9-12H2,1-2H3
InChIKeyDHENNKWOTVKKCQ-UHFFFAOYSA-N
XLogP1.16
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-2-bromoethanone
CID 118513757
1-[2,4-bis(methylsulfonyl)phenyl]piperidin-4-ol
CID 22109063
(2,3-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 9277278
[4-(2-methoxyphenyl)piperazin-1-yl]-(2-methylsulfonylphenyl)methanone
CID 31301024
[2-(difluoromethoxy)phenyl]-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 42118830
3-methylsulfonyl-4-[4-(morpholine-4-carbonyl)piperazin-1-yl]benzenesulfonamide
CID 56563902
(2-hydroxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 27508668
(2-chloro-5-methylsulfonylphenyl)-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 9415357
1-[3-fluoro-4-[4-[2-(2-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 11856404
1-[2,4-bis(methylsulfonyl)phenyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 25329772
[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 31305883
[4-(2-bromobenzoyl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 108534141

Frequently Asked Questions

What is the IUPAC name of [4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone?
The IUPAC name of [4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone (CID 55866133) is [4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone.
What is the SMILES notation for [4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone?
The canonical SMILES for [4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone is CS(=O)(=O)c1ccc(N2CCN(C(=O)c3ccccc3O)CC2)c(S(C)(=O)=O)c1.
What is the InChIKey of [4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone?
The InChIKey is DHENNKWOTVKKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S2/c1-28(24,25)14-7-8-16(18(13-14)29(2,26)27)20-9-11-21(12-10-20)19(23)15-5-3-4-6-17(15)22/h3-8,13,22H,9-12H2,1-2H3.
What are the key properties of [4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone?
[4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone has a molecular weight of 438.53 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,4-bis(methylsulfonyl)phenyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone is sourced from PubChem (CID 55866133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).