(2R)-1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine

C13H19BrN2O4S — CID 82745353

IUPAC(2R)-1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine
SMILESCOc1cc(Br)c(S(=O)(=O)N2CCNC[C@H]2C)cc1OC
InChIInChI=1S/C13H19BrN2O4S/c1-9-8-15-4-5-16(9)21(17,18)13-7-12(20-3)11(19-2)6-10(13)14/h6-7,9,15H,4-5,8H2,1-3H3/t9-/m1/s1
InChIKeyHUCMYMXSJAPUEF-SECBINFHSA-N
MW379.28 g/mol
LogP1.45
Rot. Bonds4

About (2R)-1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine

(2R)-1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine (PubChem CID 82745353) has the molecular formula C13H19BrN2O4S and a molecular weight of 379.28 g/mol. Its IUPAC name is (2R)-1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine.

Molecular Properties

Compound Name(2R)-1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine
PubChem CID82745353
Molecular FormulaC13H19BrN2O4S
Molecular Weight379.28 g/mol
Exact Mass378.02
IUPAC Name(2R)-1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine
SMILESCOc1cc(Br)c(S(=O)(=O)N2CCNC[C@H]2C)cc1OC
InChIInChI=1S/C13H19BrN2O4S/c1-9-8-15-4-5-16(9)21(17,18)13-7-12(20-3)11(19-2)6-10(13)14/h6-7,9,15H,4-5,8H2,1-3H3/t9-/m1/s1
InChIKeyHUCMYMXSJAPUEF-SECBINFHSA-N
XLogP1.45
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,4-Dimethoxyphenyl)sulfonyl]piperazine
CID 2769442
4-(2-Bromo-4,5-dimethoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 45835976
2-bromo-4,5-dimethoxy-N-methylbenzene-1-sulfonamide
CID 9186307
2-Bromo-4,5-dimethoxy-1-[(4-methylpiperazinyl)sulfonyl]benzene
CID 1184066
4-(2-Bromo-4,5-dimethoxyphenyl)sulfonylmorpholine
CID 990999
(2R,6S)-1-[4-methoxy-3-(trifluoromethoxy)phenyl]sulfonyl-2,6-dimethylpiperazine
CID 154162564
2-bromo-4,5-dimethoxy-N-prop-2-ynylbenzenesulfonamide
CID 9188259
1H-Pyrrole, 1-[(2-bromo-4,5-dimethoxyphenyl)sulfonyl]-2,5-dihydro-
CID 12192976
N-allyl-2-bromo-4,5-dimethoxybenzenesulfonamide
CID 60664998
2-bromo-N-[2-(cyclohexen-1-yl)ethyl]-4,5-dimethoxy-N-methylbenzenesulfonamide
CID 102413535
1-(2-Bromo-4,5-dimethoxyphenyl)sulfonyl-3-methyl-2,5-dihydropyrrole
CID 129861366
2-[(2-bromo-4,5-dimethoxyphenyl)sulfonyl-methylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 25674384

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine?
The IUPAC name of (2R)-1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine (CID 82745353) is (2R)-1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine.
What is the SMILES notation for (2R)-1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine?
The canonical SMILES for (2R)-1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine is COc1cc(Br)c(S(=O)(=O)N2CCNC[C@H]2C)cc1OC.
What is the InChIKey of (2R)-1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine?
The InChIKey is HUCMYMXSJAPUEF-SECBINFHSA-N. The full InChI is InChI=1S/C13H19BrN2O4S/c1-9-8-15-4-5-16(9)21(17,18)13-7-12(20-3)11(19-2)6-10(13)14/h6-7,9,15H,4-5,8H2,1-3H3/t9-/m1/s1.
What are the key properties of (2R)-1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine?
(2R)-1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine has a molecular weight of 379.28 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2-methylpiperazine is sourced from PubChem (CID 82745353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).