4-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide

C18H20BrN3O4S — CID 26534473

IUPAC4-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCOc1ccccc1N1CCN(C(=O)c2cc(S(N)(=O)=O)ccc2Br)CC1
InChIInChI=1S/C18H20BrN3O4S/c1-26-17-5-3-2-4-16(17)21-8-10-22(11-9-21)18(23)14-12-13(27(20,24)25)6-7-15(14)19/h2-7,12H,8-11H2,1H3,(H2,20,24,25)
InChIKeyIRLRMAGZNXUNIR-UHFFFAOYSA-N
MW454.35 g/mol
LogP2.07
Rot. Bonds4

About 4-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide

4-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 26534473) has the molecular formula C18H20BrN3O4S and a molecular weight of 454.35 g/mol. Its IUPAC name is 4-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide
PubChem CID26534473
Molecular FormulaC18H20BrN3O4S
Molecular Weight454.35 g/mol
Exact Mass453.04
IUPAC Name4-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCOc1ccccc1N1CCN(C(=O)c2cc(S(N)(=O)=O)ccc2Br)CC1
InChIInChI=1S/C18H20BrN3O4S/c1-26-17-5-3-2-4-16(17)21-8-10-22(11-9-21)18(23)14-12-13(27(20,24)25)6-7-15(14)19/h2-7,12H,8-11H2,1H3,(H2,20,24,25)
InChIKeyIRLRMAGZNXUNIR-UHFFFAOYSA-N
XLogP2.07
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-bromophenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 1049087
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089
(2-bromo-4-fluorophenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 9033985
(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 27665354
[4-(2-methoxyphenyl)piperazin-1-yl]-(2-methylsulfonylphenyl)methanone
CID 31301024
4-bromo-3-(4-methoxypiperidine-1-carbonyl)benzenesulfonamide
CID 60729832
N-cyclopropyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 35131778
2-methoxy-5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzoic acid
CID 2324705
4-bromo-3-(4,4-dimethylpiperidine-1-carbonyl)benzenesulfonamide
CID 62922553
methyl 2-(4-benzoylpiperazin-1-yl)-5-sulfamoylbenzoate
CID 55534420
[4-(2-methoxyphenyl)piperazin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 26534443
(5-bromo-4-methoxythiophen-3-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 10764092

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of 4-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide (CID 26534473) is 4-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide is COc1ccccc1N1CCN(C(=O)c2cc(S(N)(=O)=O)ccc2Br)CC1.
What is the InChIKey of 4-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is IRLRMAGZNXUNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O4S/c1-26-17-5-3-2-4-16(17)21-8-10-22(11-9-21)18(23)14-12-13(27(20,24)25)6-7-15(14)19/h2-7,12H,8-11H2,1H3,(H2,20,24,25).
What are the key properties of 4-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide?
4-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 454.35 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 26534473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).