4-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide

C18H22BrN3O3S — CID 6918647

IUPAC4-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1N1CCN(C)CC1
InChIInChI=1S/C18H22BrN3O3S/c1-21-9-11-22(12-10-21)17-13-15(5-8-18(17)25-2)20-26(23,24)16-6-3-14(19)4-7-16/h3-8,13,20H,9-12H2,1-2H3
InChIKeyOZYPUQNRUYTZDI-UHFFFAOYSA-N
MW440.36 g/mol
LogP3.01
Rot. Bonds5

About 4-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide

4-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide (PubChem CID 6918647) has the molecular formula C18H22BrN3O3S and a molecular weight of 440.36 g/mol. Its IUPAC name is 4-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide
PubChem CID6918647
Molecular FormulaC18H22BrN3O3S
Molecular Weight440.36 g/mol
Exact Mass439.06
IUPAC Name4-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1N1CCN(C)CC1
InChIInChI=1S/C18H22BrN3O3S/c1-21-9-11-22(12-10-21)17-13-15(5-8-18(17)25-2)20-26(23,24)16-6-3-14(19)4-7-16/h3-8,13,20H,9-12H2,1-2H3
InChIKeyOZYPUQNRUYTZDI-UHFFFAOYSA-N
XLogP3.01
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-methylbenzenesulfonamide
CID 18180115
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-phenylbenzenesulfonamide
CID 18180082
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 18180114
2-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide;hydrochloride
CID 44533201
2,5-difluoro-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide
CID 174398149
N-(3-amino-4-methoxyphenyl)-4-bromobenzenesulfonamide
CID 43604638
N-(2-acetylphenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide;N-(4-bromo-3-chlorophenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 174330732
N-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide;hydrochloride
CID 141402553
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxyphenyl]-4-methylbenzenesulfonamide
CID 112505931
6-bromo-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole
CID 118181432
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxyphenyl]benzenesulfonamide
CID 112505930
3,4-dimethoxy-N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzenesulfonamide
CID 16810402

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide (CID 6918647) is 4-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide is COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1N1CCN(C)CC1.
What is the InChIKey of 4-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide?
The InChIKey is OZYPUQNRUYTZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O3S/c1-21-9-11-22(12-10-21)17-13-15(5-8-18(17)25-2)20-26(23,24)16-6-3-14(19)4-7-16/h3-8,13,20H,9-12H2,1-2H3.
What are the key properties of 4-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide?
4-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide has a molecular weight of 440.36 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 6918647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).