3-[2-methyl-4-[3-methyl-4-(3-sulfopropylamino)phenyl]anilino]propane-1-sulfonic acid

C20H28N2O6S2 — CID 87813474

IUPAC3-[2-methyl-4-[3-methyl-4-(3-sulfopropylamino)phenyl]anilino]propane-1-sulfonic acid
SMILESCc1cc(-c2ccc(NCCCS(=O)(=O)O)c(C)c2)ccc1NCCCS(=O)(=O)O
InChIInChI=1S/C20H28N2O6S2/c1-15-13-17(5-7-19(15)21-9-3-11-29(23,24)25)18-6-8-20(16(2)14-18)22-10-4-12-30(26,27)28/h5-8,13-14,21-22H,3-4,9-12H2,1-2H3,(H,23,24,25)(H,26,27,28)
InChIKeyGKBJKGONWWXFTG-UHFFFAOYSA-N
MW456.59 g/mol
LogP3.35
Rot. Bonds11

About 3-[2-methyl-4-[3-methyl-4-(3-sulfopropylamino)phenyl]anilino]propane-1-sulfonic acid

3-[2-methyl-4-[3-methyl-4-(3-sulfopropylamino)phenyl]anilino]propane-1-sulfonic acid (PubChem CID 87813474) has the molecular formula C20H28N2O6S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 3-[2-methyl-4-[3-methyl-4-(3-sulfopropylamino)phenyl]anilino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-methyl-4-[3-methyl-4-(3-sulfopropylamino)phenyl]anilino]propane-1-sulfonic acid
PubChem CID87813474
Molecular FormulaC20H28N2O6S2
Molecular Weight456.59 g/mol
Exact Mass456.14
IUPAC Name3-[2-methyl-4-[3-methyl-4-(3-sulfopropylamino)phenyl]anilino]propane-1-sulfonic acid
SMILESCc1cc(-c2ccc(NCCCS(=O)(=O)O)c(C)c2)ccc1NCCCS(=O)(=O)O
InChIInChI=1S/C20H28N2O6S2/c1-15-13-17(5-7-19(15)21-9-3-11-29(23,24)25)18-6-8-20(16(2)14-18)22-10-4-12-30(26,27)28/h5-8,13-14,21-22H,3-4,9-12H2,1-2H3,(H,23,24,25)(H,26,27,28)
InChIKeyGKBJKGONWWXFTG-UHFFFAOYSA-N
XLogP3.35
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-2-methylanilino)propane-1-sulfonic acid
CID 12544213
3-[2-methyl-5-[4-methyl-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid
CID 167151939
1-hydroxy-2-[4-[4-[(2-hydroxy-2-sulfoethyl)amino]-3-methylphenyl]-2-methylanilino]ethanesulfonic acid
CID 87813115
4-bromo-N-(3-ethylsulfonylpropyl)-2-methylaniline
CID 65094187
4-methoxy-2-methyl-N-(3-methylsulfonylpropyl)aniline
CID 55160613
3-[4-(4-aminophenyl)-2,3,5,6-tetramethylanilino]propane-1-sulfonic acid
CID 175478794
3-[(4-methylphenyl)methylamino]propane-1-sulfonic acid
CID 11976877
3-[(6-hydroxynaphthalen-1-yl)amino]propane-1-sulfonic acid
CID 102034605
4-methoxy-2-methyl-N-(2-methylsulfonylethyl)aniline
CID 62872422
4-(6-hydroxyhexylamino)-3-methylbenzoic acid
CID 114009295
5-(4-chloro-2-methylanilino)pentanoic acid
CID 28972078
2-oxo-2-[2-(3-sulfopropylamino)phenyl]acetic acid
CID 87881552

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[3-methyl-4-(3-sulfopropylamino)phenyl]anilino]propane-1-sulfonic acid?
The IUPAC name of 3-[2-methyl-4-[3-methyl-4-(3-sulfopropylamino)phenyl]anilino]propane-1-sulfonic acid (CID 87813474) is 3-[2-methyl-4-[3-methyl-4-(3-sulfopropylamino)phenyl]anilino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-methyl-4-[3-methyl-4-(3-sulfopropylamino)phenyl]anilino]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-methyl-4-[3-methyl-4-(3-sulfopropylamino)phenyl]anilino]propane-1-sulfonic acid is Cc1cc(-c2ccc(NCCCS(=O)(=O)O)c(C)c2)ccc1NCCCS(=O)(=O)O.
What is the InChIKey of 3-[2-methyl-4-[3-methyl-4-(3-sulfopropylamino)phenyl]anilino]propane-1-sulfonic acid?
The InChIKey is GKBJKGONWWXFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6S2/c1-15-13-17(5-7-19(15)21-9-3-11-29(23,24)25)18-6-8-20(16(2)14-18)22-10-4-12-30(26,27)28/h5-8,13-14,21-22H,3-4,9-12H2,1-2H3,(H,23,24,25)(H,26,27,28).
What are the key properties of 3-[2-methyl-4-[3-methyl-4-(3-sulfopropylamino)phenyl]anilino]propane-1-sulfonic acid?
3-[2-methyl-4-[3-methyl-4-(3-sulfopropylamino)phenyl]anilino]propane-1-sulfonic acid has a molecular weight of 456.59 g/mol, XLogP of 3.35, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[3-methyl-4-(3-sulfopropylamino)phenyl]anilino]propane-1-sulfonic acid is sourced from PubChem (CID 87813474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).