1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium

C13H20BrN2O4S+ — CID 4109247

IUPAC1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium
SMILESCOc1cc(Br)c(S(=O)(=O)N2CC[NH+](C)CC2)cc1OC
InChIInChI=1S/C13H19BrN2O4S/c1-15-4-6-16(7-5-15)21(17,18)13-9-12(20-3)11(19-2)8-10(13)14/h8-9H,4-7H2,1-3H3/p+1
InChIKeyOULYVUBZEAYAEI-UHFFFAOYSA-O
MW380.28 g/mol
LogP-0.01
Rot. Bonds4

About 1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium

1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium (PubChem CID 4109247) has the molecular formula C13H20BrN2O4S+ and a molecular weight of 380.28 g/mol. Its IUPAC name is 1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium.

Molecular Properties

Compound Name1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium
PubChem CID4109247
Molecular FormulaC13H20BrN2O4S+
Molecular Weight380.28 g/mol
Exact Mass379.03
IUPAC Name1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium
SMILESCOc1cc(Br)c(S(=O)(=O)N2CC[NH+](C)CC2)cc1OC
InChIInChI=1S/C13H19BrN2O4S/c1-15-4-6-16(7-5-15)21(17,18)13-9-12(20-3)11(19-2)8-10(13)14/h8-9H,4-7H2,1-3H3/p+1
InChIKeyOULYVUBZEAYAEI-UHFFFAOYSA-O
XLogP-0.01
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-Bromophenoxy)ethyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 16325191
1-[(3,4-Dimethoxyphenyl)sulfonyl]piperazine
CID 2769442
4-(2-Bromo-4,5-dimethoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 45835976
1-(3,4-Dimethoxyphenyl)sulfonylpiperazine;hydrochloride
CID 24245126
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
2-Bromo-4,5-dimethoxybenzenesulfonamide
CID 4962584
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

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium?
The IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium (CID 4109247) is 1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium.
What is the SMILES notation for 1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium?
The canonical SMILES for 1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium is COc1cc(Br)c(S(=O)(=O)N2CC[NH+](C)CC2)cc1OC.
What is the InChIKey of 1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium?
The InChIKey is OULYVUBZEAYAEI-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19BrN2O4S/c1-15-4-6-16(7-5-15)21(17,18)13-9-12(20-3)11(19-2)8-10(13)14/h8-9H,4-7H2,1-3H3/p+1.
What are the key properties of 1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium?
1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium has a molecular weight of 380.28 g/mol, XLogP of -0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium is sourced from PubChem (CID 4109247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).