4-[2-[(5-bromo-2,3-dimethoxyphenyl)methylamino]ethyl]benzenesulfonamide

C17H21BrN2O4S — CID 29227830

IUPAC4-[2-[(5-bromo-2,3-dimethoxyphenyl)methylamino]ethyl]benzenesulfonamide
SMILESCOc1cc(Br)cc(CNCCc2ccc(S(N)(=O)=O)cc2)c1OC
InChIInChI=1S/C17H21BrN2O4S/c1-23-16-10-14(18)9-13(17(16)24-2)11-20-8-7-12-3-5-15(6-4-12)25(19,21)22/h3-6,9-10,20H,7-8,11H2,1-2H3,(H2,19,21,22)
InChIKeyFVJCQHCHFMWDRS-UHFFFAOYSA-N
MW429.34 g/mol
LogP2.45
Rot. Bonds8

About 4-[2-[(5-bromo-2,3-dimethoxyphenyl)methylamino]ethyl]benzenesulfonamide

4-[2-[(5-bromo-2,3-dimethoxyphenyl)methylamino]ethyl]benzenesulfonamide (PubChem CID 29227830) has the molecular formula C17H21BrN2O4S and a molecular weight of 429.34 g/mol. Its IUPAC name is 4-[2-[(5-bromo-2,3-dimethoxyphenyl)methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(5-bromo-2,3-dimethoxyphenyl)methylamino]ethyl]benzenesulfonamide
PubChem CID29227830
Molecular FormulaC17H21BrN2O4S
Molecular Weight429.34 g/mol
Exact Mass428.04
IUPAC Name4-[2-[(5-bromo-2,3-dimethoxyphenyl)methylamino]ethyl]benzenesulfonamide
SMILESCOc1cc(Br)cc(CNCCc2ccc(S(N)(=O)=O)cc2)c1OC
InChIInChI=1S/C17H21BrN2O4S/c1-23-16-10-14(18)9-13(17(16)24-2)11-20-8-7-12-3-5-15(6-4-12)25(19,21)22/h3-6,9-10,20H,7-8,11H2,1-2H3,(H2,19,21,22)
InChIKeyFVJCQHCHFMWDRS-UHFFFAOYSA-N
XLogP2.45
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.34
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17294144
2-[4-bromo-2-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenoxy]acetamide
CID 17053803
N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine
CID 29228113
4-[2-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]ethyl]benzenesulfonamide
CID 66532444
4-[2-[(5-methoxy-1H-indol-3-yl)methylamino]ethyl]benzenesulfonamide
CID 42646833
4-[2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide chloride
CID 53347420
N-[(5-bromo-2,3-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 29227843
N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 17208752
4-[2-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide
CID 66536287
4-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17158026
4-[2-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide
CID 66536443
4-[2-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17055605

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-bromo-2,3-dimethoxyphenyl)methylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[(5-bromo-2,3-dimethoxyphenyl)methylamino]ethyl]benzenesulfonamide (CID 29227830) is 4-[2-[(5-bromo-2,3-dimethoxyphenyl)methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(5-bromo-2,3-dimethoxyphenyl)methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(5-bromo-2,3-dimethoxyphenyl)methylamino]ethyl]benzenesulfonamide is COc1cc(Br)cc(CNCCc2ccc(S(N)(=O)=O)cc2)c1OC.
What is the InChIKey of 4-[2-[(5-bromo-2,3-dimethoxyphenyl)methylamino]ethyl]benzenesulfonamide?
The InChIKey is FVJCQHCHFMWDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O4S/c1-23-16-10-14(18)9-13(17(16)24-2)11-20-8-7-12-3-5-15(6-4-12)25(19,21)22/h3-6,9-10,20H,7-8,11H2,1-2H3,(H2,19,21,22).
What are the key properties of 4-[2-[(5-bromo-2,3-dimethoxyphenyl)methylamino]ethyl]benzenesulfonamide?
4-[2-[(5-bromo-2,3-dimethoxyphenyl)methylamino]ethyl]benzenesulfonamide has a molecular weight of 429.34 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-bromo-2,3-dimethoxyphenyl)methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 29227830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).