1-benzyl-4-(2-bromo-4,5-dimethoxyphenyl)sulfonylpiperazine

C19H23BrN2O4S — CID 27658453

IUPAC1-benzyl-4-(2-bromo-4,5-dimethoxyphenyl)sulfonylpiperazine
SMILESCOc1cc(Br)c(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C19H23BrN2O4S/c1-25-17-12-16(20)19(13-18(17)26-2)27(23,24)22-10-8-21(9-11-22)14-15-6-4-3-5-7-15/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyMWTQBNFAGYPLNX-UHFFFAOYSA-N
MW455.37 g/mol
LogP2.97
Rot. Bonds6

About 1-benzyl-4-(2-bromo-4,5-dimethoxyphenyl)sulfonylpiperazine

1-benzyl-4-(2-bromo-4,5-dimethoxyphenyl)sulfonylpiperazine (PubChem CID 27658453) has the molecular formula C19H23BrN2O4S and a molecular weight of 455.37 g/mol. Its IUPAC name is 1-benzyl-4-(2-bromo-4,5-dimethoxyphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-benzyl-4-(2-bromo-4,5-dimethoxyphenyl)sulfonylpiperazine
PubChem CID27658453
Molecular FormulaC19H23BrN2O4S
Molecular Weight455.37 g/mol
Exact Mass454.06
IUPAC Name1-benzyl-4-(2-bromo-4,5-dimethoxyphenyl)sulfonylpiperazine
SMILESCOc1cc(Br)c(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C19H23BrN2O4S/c1-25-17-12-16(20)19(13-18(17)26-2)27(23,24)22-10-8-21(9-11-22)14-15-6-4-3-5-7-15/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyMWTQBNFAGYPLNX-UHFFFAOYSA-N
XLogP2.97
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.37
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazine
CID 6499746
1-benzyl-4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine
CID 1375737
1-benzyl-4-(2-bromophenyl)sulfonyl-1,4-diazepane
CID 3819879
5-(4-benzylpiperazin-1-yl)sulfonyl-4-chloro-2-methylaniline
CID 134081763
1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
CID 1067931
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-fluorophenyl)sulfonylpiperazine
CID 18082801
1-[6-(4-benzylpiperazin-1-yl)sulfonyl-5-bromo-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 46505144
N-[(4-benzylmorpholin-2-yl)methyl]-2-bromo-4,5-dimethoxybenzenesulfonamide
CID 43044118
2-bromo-5-(4-ethylpiperazin-1-yl)sulfonyl-4-methoxyaniline
CID 81396910
1-benzyl-4-(2,3-dichlorophenyl)sulfonylpiperazine;hydrochloride
CID 2729556
1-benzyl-4-(2,4-difluorophenyl)sulfonylpiperazine
CID 19682650
1-[(4-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 17338184

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(2-bromo-4,5-dimethoxyphenyl)sulfonylpiperazine?
The IUPAC name of 1-benzyl-4-(2-bromo-4,5-dimethoxyphenyl)sulfonylpiperazine (CID 27658453) is 1-benzyl-4-(2-bromo-4,5-dimethoxyphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-benzyl-4-(2-bromo-4,5-dimethoxyphenyl)sulfonylpiperazine?
The canonical SMILES for 1-benzyl-4-(2-bromo-4,5-dimethoxyphenyl)sulfonylpiperazine is COc1cc(Br)c(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1OC.
What is the InChIKey of 1-benzyl-4-(2-bromo-4,5-dimethoxyphenyl)sulfonylpiperazine?
The InChIKey is MWTQBNFAGYPLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O4S/c1-25-17-12-16(20)19(13-18(17)26-2)27(23,24)22-10-8-21(9-11-22)14-15-6-4-3-5-7-15/h3-7,12-13H,8-11,14H2,1-2H3.
What are the key properties of 1-benzyl-4-(2-bromo-4,5-dimethoxyphenyl)sulfonylpiperazine?
1-benzyl-4-(2-bromo-4,5-dimethoxyphenyl)sulfonylpiperazine has a molecular weight of 455.37 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(2-bromo-4,5-dimethoxyphenyl)sulfonylpiperazine is sourced from PubChem (CID 27658453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).