1-(2-bromo-5-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperazine;hydrochloride

C12H17BrCl2N2O3S — CID 119982192

IUPAC1-(2-bromo-5-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperazine;hydrochloride
SMILESCOc1cc(Br)c(S(=O)(=O)N2CCNC(C)C2)cc1Cl.Cl
InChIInChI=1S/C12H16BrClN2O3S.ClH/c1-8-7-16(4-3-15-8)20(17,18)12-6-10(14)11(19-2)5-9(12)13;/h5-6,8,15H,3-4,7H2,1-2H3;1H
InChIKeyFGRPMZOCDJOCQG-UHFFFAOYSA-N
MW420.16 g/mol
LogP2.52
Rot. Bonds3

About 1-(2-bromo-5-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperazine;hydrochloride

1-(2-bromo-5-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperazine;hydrochloride (PubChem CID 119982192) has the molecular formula C12H17BrCl2N2O3S and a molecular weight of 420.16 g/mol. Its IUPAC name is 1-(2-bromo-5-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-(2-bromo-5-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperazine;hydrochloride
PubChem CID119982192
Molecular FormulaC12H17BrCl2N2O3S
Molecular Weight420.16 g/mol
Exact Mass417.95
IUPAC Name1-(2-bromo-5-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperazine;hydrochloride
SMILESCOc1cc(Br)c(S(=O)(=O)N2CCNC(C)C2)cc1Cl.Cl
InChIInChI=1S/C12H16BrClN2O3S.ClH/c1-8-7-16(4-3-15-8)20(17,18)12-6-10(14)11(19-2)5-9(12)13;/h5-6,8,15H,3-4,7H2,1-2H3;1H
InChIKeyFGRPMZOCDJOCQG-UHFFFAOYSA-N
XLogP2.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.16
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromo-5-chloro-4-methoxyphenyl)sulfonyl-2-methylpiperazine
CID 119970051
1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperazine
CID 65449942
(3S)-1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-3-methylpiperazine
CID 104976424
(3S)-1-(3-bromo-4-chlorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120713062
1-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981931
1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981861
(3R)-1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpiperazine
CID 104975070
1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725803
6-bromo-7-(3-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 119982184
1-(2-methoxy-5-nitrophenyl)sulfonyl-3-methylpiperazine
CID 65449938
1-(2-chloro-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119982016
6-bromo-7-[(3S)-3-methylpiperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 124695223

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperazine;hydrochloride?
The IUPAC name of 1-(2-bromo-5-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperazine;hydrochloride (CID 119982192) is 1-(2-bromo-5-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperazine;hydrochloride.
What is the SMILES notation for 1-(2-bromo-5-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperazine;hydrochloride?
The canonical SMILES for 1-(2-bromo-5-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperazine;hydrochloride is COc1cc(Br)c(S(=O)(=O)N2CCNC(C)C2)cc1Cl.Cl.
What is the InChIKey of 1-(2-bromo-5-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperazine;hydrochloride?
The InChIKey is FGRPMZOCDJOCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN2O3S.ClH/c1-8-7-16(4-3-15-8)20(17,18)12-6-10(14)11(19-2)5-9(12)13;/h5-6,8,15H,3-4,7H2,1-2H3;1H.
What are the key properties of 1-(2-bromo-5-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperazine;hydrochloride?
1-(2-bromo-5-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperazine;hydrochloride has a molecular weight of 420.16 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperazine;hydrochloride is sourced from PubChem (CID 119982192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).