4-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride

C17H22BrClN2O3S — CID 17158026

IUPAC4-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
SMILESCCOc1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1Br.Cl
InChIInChI=1S/C17H21BrN2O3S.ClH/c1-2-23-17-8-5-14(11-16(17)18)12-20-10-9-13-3-6-15(7-4-13)24(19,21)22;/h3-8,11,20H,2,9-10,12H2,1H3,(H2,19,21,22);1H
InChIKeyXFPWDPIGDNJCIF-UHFFFAOYSA-N
MW449.80 g/mol
LogP3.25
Rot. Bonds8

About 4-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride

4-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride (PubChem CID 17158026) has the molecular formula C17H22BrClN2O3S and a molecular weight of 449.80 g/mol. Its IUPAC name is 4-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
PubChem CID17158026
Molecular FormulaC17H22BrClN2O3S
Molecular Weight449.80 g/mol
Exact Mass448.02
IUPAC Name4-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
SMILESCCOc1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1Br.Cl
InChIInChI=1S/C17H21BrN2O3S.ClH/c1-2-23-17-8-5-14(11-16(17)18)12-20-10-9-13-3-6-15(7-4-13)24(19,21)22;/h3-8,11,20H,2,9-10,12H2,1H3,(H2,19,21,22);1H
InChIKeyXFPWDPIGDNJCIF-UHFFFAOYSA-N
XLogP3.25
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.80
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(3-ethoxy-4-propoxyphenyl)methylamino]ethyl]benzenesulfonamide
CID 29227542
4-[2-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17292945
4-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17292800
4-[2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide
CID 4718398
4-[2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17294144
4-[2-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]ethyl]benzenesulfonamide
CID 66532444
4-[2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17293037
4-[2-[(3,5-dichloro-2-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17294143
2-[2-chloro-6-ethoxy-4-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenoxy]acetamide
CID 4718653
5-bromo-2-ethoxy-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 4830347
4-[2-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17212731
2-[4-bromo-2-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenoxy]acetamide
CID 17053803

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride (CID 17158026) is 4-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride is CCOc1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1Br.Cl.
What is the InChIKey of 4-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride?
The InChIKey is XFPWDPIGDNJCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O3S.ClH/c1-2-23-17-8-5-14(11-16(17)18)12-20-10-9-13-3-6-15(7-4-13)24(19,21)22;/h3-8,11,20H,2,9-10,12H2,1H3,(H2,19,21,22);1H.
What are the key properties of 4-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride?
4-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride has a molecular weight of 449.80 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 17158026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).