3-[(3-bromo-N-ethylanilino)methyl]benzenesulfonic acid

C15H16BrNO3S — CID 21418904

IUPAC3-[(3-bromo-N-ethylanilino)methyl]benzenesulfonic acid
SMILESCCN(Cc1cccc(S(=O)(=O)O)c1)c1cccc(Br)c1
InChIInChI=1S/C15H16BrNO3S/c1-2-17(14-7-4-6-13(16)10-14)11-12-5-3-8-15(9-12)21(18,19)20/h3-10H,2,11H2,1H3,(H,18,19,20)
InChIKeySYBWAAQTSSPUBL-UHFFFAOYSA-N
MW370.27 g/mol
LogP3.72
Rot. Bonds5

About 3-[(3-bromo-N-ethylanilino)methyl]benzenesulfonic acid

3-[(3-bromo-N-ethylanilino)methyl]benzenesulfonic acid (PubChem CID 21418904) has the molecular formula C15H16BrNO3S and a molecular weight of 370.27 g/mol. Its IUPAC name is 3-[(3-bromo-N-ethylanilino)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[(3-bromo-N-ethylanilino)methyl]benzenesulfonic acid
PubChem CID21418904
Molecular FormulaC15H16BrNO3S
Molecular Weight370.27 g/mol
Exact Mass369.00
IUPAC Name3-[(3-bromo-N-ethylanilino)methyl]benzenesulfonic acid
SMILESCCN(Cc1cccc(S(=O)(=O)O)c1)c1cccc(Br)c1
InChIInChI=1S/C15H16BrNO3S/c1-2-17(14-7-4-6-13(16)10-14)11-12-5-3-8-15(9-12)21(18,19)20/h3-10H,2,11H2,1H3,(H,18,19,20)
InChIKeySYBWAAQTSSPUBL-UHFFFAOYSA-N
XLogP3.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[(N-ethyl-3-sulfoanilino)methyl]benzenesulfonic acid
CID 53425538
3-aminobenzenesulfonic acid;N-benzyl-N-ethyl-3-methylaniline
CID 88811425
sodium 3-[[4-[cyano-[4-(diethylamino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid
CID 54607511
N-[(3-bromophenyl)methyl]-N-ethyl-4-fluoroaniline
CID 63459009
3-[[5-(diethylamino)-2-ethoxy-N-ethyl-3-methylanilino]methyl]benzenesulfonic acid
CID 88812195
2-chloro-4-ethoxyaniline;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid
CID 88812266
3-[[N-ethyl-3-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]anilino]methyl]benzenesulfonic acid
CID 163437734
disodium;2-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfonic acid
CID 57413636
3-[benzyl(ethyl)amino]-5-methylbenzenesulfonic acid
CID 101317585
3-[[4-[[4-(diethylamino)phenyl]-[4-[ethyl-[[3-(trioxidanylsulfanyl)phenyl]methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid
CID 89077880
3-bromo-N-ethyl-N-propylaniline
CID 58544975
ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium
CID 59931742

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-N-ethylanilino)methyl]benzenesulfonic acid?
The IUPAC name of 3-[(3-bromo-N-ethylanilino)methyl]benzenesulfonic acid (CID 21418904) is 3-[(3-bromo-N-ethylanilino)methyl]benzenesulfonic acid.
What is the SMILES notation for 3-[(3-bromo-N-ethylanilino)methyl]benzenesulfonic acid?
The canonical SMILES for 3-[(3-bromo-N-ethylanilino)methyl]benzenesulfonic acid is CCN(Cc1cccc(S(=O)(=O)O)c1)c1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromo-N-ethylanilino)methyl]benzenesulfonic acid?
The InChIKey is SYBWAAQTSSPUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3S/c1-2-17(14-7-4-6-13(16)10-14)11-12-5-3-8-15(9-12)21(18,19)20/h3-10H,2,11H2,1H3,(H,18,19,20).
What are the key properties of 3-[(3-bromo-N-ethylanilino)methyl]benzenesulfonic acid?
3-[(3-bromo-N-ethylanilino)methyl]benzenesulfonic acid has a molecular weight of 370.27 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-N-ethylanilino)methyl]benzenesulfonic acid is sourced from PubChem (CID 21418904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).