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

C18H23BrClN3O3S — CID 44533201

IUPAC2-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide;hydrochloride
SMILESCOc1ccc(NS(=O)(=O)c2ccccc2Br)cc1N1CCN(C)CC1.Cl
InChIInChI=1S/C18H22BrN3O3S.ClH/c1-21-9-11-22(12-10-21)16-13-14(7-8-17(16)25-2)20-26(23,24)18-6-4-3-5-15(18)19;/h3-8,13,20H,9-12H2,1-2H3;1H
InChIKeyQYLNLBNSUSPMKM-UHFFFAOYSA-N
MW476.82 g/mol
LogP3.43
Rot. Bonds5

About 2-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide;hydrochloride

2-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide;hydrochloride (PubChem CID 44533201) has the molecular formula C18H23BrClN3O3S and a molecular weight of 476.82 g/mol. Its IUPAC name is 2-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide;hydrochloride
PubChem CID44533201
Molecular FormulaC18H23BrClN3O3S
Molecular Weight476.82 g/mol
Exact Mass475.03
IUPAC Name2-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide;hydrochloride
SMILESCOc1ccc(NS(=O)(=O)c2ccccc2Br)cc1N1CCN(C)CC1.Cl
InChIInChI=1S/C18H22BrN3O3S.ClH/c1-21-9-11-22(12-10-21)16-13-14(7-8-17(16)25-2)20-26(23,24)18-6-4-3-5-15(18)19;/h3-8,13,20H,9-12H2,1-2H3;1H
InChIKeyQYLNLBNSUSPMKM-UHFFFAOYSA-N
XLogP3.43
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.82
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide
CID 6918647
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-phenylbenzenesulfonamide
CID 18180082
2,5-difluoro-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide
CID 174398149
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-methylbenzenesulfonamide
CID 18180115
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 18180114
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
2-bromo-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 42267824
methyl 4-[(2-bromophenyl)sulfonylamino]-2-methoxybenzoate
CID 25043144
2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-1,3-benzodioxole-4-sulfonamide;hydrochloride
CID 67095157
4-bromo-5-chloro-N-(4-methoxy-3-piperazin-1-ylphenyl)thiophene-2-sulfonamide
CID 18180179
2-bromo-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]benzenesulfonamide
CID 67700517
2-bromo-N-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 78910879

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 2-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide;hydrochloride (CID 44533201) is 2-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 2-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 2-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide;hydrochloride is COc1ccc(NS(=O)(=O)c2ccccc2Br)cc1N1CCN(C)CC1.Cl.
What is the InChIKey of 2-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide;hydrochloride?
The InChIKey is QYLNLBNSUSPMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O3S.ClH/c1-21-9-11-22(12-10-21)16-13-14(7-8-17(16)25-2)20-26(23,24)18-6-4-3-5-15(18)19;/h3-8,13,20H,9-12H2,1-2H3;1H.
What are the key properties of 2-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide;hydrochloride?
2-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide;hydrochloride has a molecular weight of 476.82 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 44533201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).