3-[(N-ethyl-3-sulfoanilino)methyl]benzenesulfonic acid

C15H17NO6S2 — CID 53425538

IUPAC3-[(N-ethyl-3-sulfoanilino)methyl]benzenesulfonic acid
SMILESCCN(Cc1cccc(S(=O)(=O)O)c1)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C15H17NO6S2/c1-2-16(13-6-4-8-15(10-13)24(20,21)22)11-12-5-3-7-14(9-12)23(17,18)19/h3-10H,2,11H2,1H3,(H,17,18,19)(H,20,21,22)
InChIKeyUXAHNCGFDXFNPH-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.21
Rot. Bonds6

About 3-[(N-ethyl-3-sulfoanilino)methyl]benzenesulfonic acid

3-[(N-ethyl-3-sulfoanilino)methyl]benzenesulfonic acid (PubChem CID 53425538) has the molecular formula C15H17NO6S2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 3-[(N-ethyl-3-sulfoanilino)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[(N-ethyl-3-sulfoanilino)methyl]benzenesulfonic acid
PubChem CID53425538
Molecular FormulaC15H17NO6S2
Molecular Weight371.44 g/mol
Exact Mass371.05
IUPAC Name3-[(N-ethyl-3-sulfoanilino)methyl]benzenesulfonic acid
SMILESCCN(Cc1cccc(S(=O)(=O)O)c1)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C15H17NO6S2/c1-2-16(13-6-4-8-15(10-13)24(20,21)22)11-12-5-3-7-14(9-12)23(17,18)19/h3-10H,2,11H2,1H3,(H,17,18,19)(H,20,21,22)
InChIKeyUXAHNCGFDXFNPH-UHFFFAOYSA-N
XLogP2.21
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-bromo-N-ethylanilino)methyl]benzenesulfonic acid
CID 21418904
sodium 3-[[4-[cyano-[4-(diethylamino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid
CID 54607511
3-aminobenzenesulfonic acid;N-benzyl-N-ethyl-3-methylaniline
CID 88811425
3-[benzyl(ethyl)amino]-5-methylbenzenesulfonic acid
CID 101317585
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-[[4-[[4-(diethylamino)phenyl]-[4-[ethyl-[[3-(trioxidanylsulfanyl)phenyl]methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid
CID 89077880
ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium
CID 59931742
3-[ethyl-(4-methylphenyl)sulfonylamino]benzenesulfonic acid
CID 54004952
3-(2-chloroethylsulfonyl)-N,N-diethylaniline
CID 54283713

Frequently Asked Questions

What is the IUPAC name of 3-[(N-ethyl-3-sulfoanilino)methyl]benzenesulfonic acid?
The IUPAC name of 3-[(N-ethyl-3-sulfoanilino)methyl]benzenesulfonic acid (CID 53425538) is 3-[(N-ethyl-3-sulfoanilino)methyl]benzenesulfonic acid.
What is the SMILES notation for 3-[(N-ethyl-3-sulfoanilino)methyl]benzenesulfonic acid?
The canonical SMILES for 3-[(N-ethyl-3-sulfoanilino)methyl]benzenesulfonic acid is CCN(Cc1cccc(S(=O)(=O)O)c1)c1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-[(N-ethyl-3-sulfoanilino)methyl]benzenesulfonic acid?
The InChIKey is UXAHNCGFDXFNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO6S2/c1-2-16(13-6-4-8-15(10-13)24(20,21)22)11-12-5-3-7-14(9-12)23(17,18)19/h3-10H,2,11H2,1H3,(H,17,18,19)(H,20,21,22).
What are the key properties of 3-[(N-ethyl-3-sulfoanilino)methyl]benzenesulfonic acid?
3-[(N-ethyl-3-sulfoanilino)methyl]benzenesulfonic acid has a molecular weight of 371.44 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N-ethyl-3-sulfoanilino)methyl]benzenesulfonic acid is sourced from PubChem (CID 53425538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).