2-(4-aminophenyl)-3,4,5-trimethoxybenzenesulfonamide

C15H18N2O5S — CID 139938220

IUPAC2-(4-aminophenyl)-3,4,5-trimethoxybenzenesulfonamide
SMILESCOc1cc(S(N)(=O)=O)c(-c2ccc(N)cc2)c(OC)c1OC
InChIInChI=1S/C15H18N2O5S/c1-20-11-8-12(23(17,18)19)13(15(22-3)14(11)21-2)9-4-6-10(16)7-5-9/h4-8H,16H2,1-3H3,(H2,17,18,19)
InChIKeyKCWZUPPSKKSIAK-UHFFFAOYSA-N
MW338.39 g/mol
LogP1.61
Rot. Bonds5

About 2-(4-aminophenyl)-3,4,5-trimethoxybenzenesulfonamide

2-(4-aminophenyl)-3,4,5-trimethoxybenzenesulfonamide (PubChem CID 139938220) has the molecular formula C15H18N2O5S and a molecular weight of 338.39 g/mol. Its IUPAC name is 2-(4-aminophenyl)-3,4,5-trimethoxybenzenesulfonamide.

Molecular Properties

Compound Name2-(4-aminophenyl)-3,4,5-trimethoxybenzenesulfonamide
PubChem CID139938220
Molecular FormulaC15H18N2O5S
Molecular Weight338.39 g/mol
Exact Mass338.09
IUPAC Name2-(4-aminophenyl)-3,4,5-trimethoxybenzenesulfonamide
SMILESCOc1cc(S(N)(=O)=O)c(-c2ccc(N)cc2)c(OC)c1OC
InChIInChI=1S/C15H18N2O5S/c1-20-11-8-12(23(17,18)19)13(15(22-3)14(11)21-2)9-4-6-10(16)7-5-9/h4-8H,16H2,1-3H3,(H2,17,18,19)
InChIKeyKCWZUPPSKKSIAK-UHFFFAOYSA-N
XLogP1.61
TPSA113.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-3,4,5-trimethoxybenzenesulfonamide?
The IUPAC name of 2-(4-aminophenyl)-3,4,5-trimethoxybenzenesulfonamide (CID 139938220) is 2-(4-aminophenyl)-3,4,5-trimethoxybenzenesulfonamide.
What is the SMILES notation for 2-(4-aminophenyl)-3,4,5-trimethoxybenzenesulfonamide?
The canonical SMILES for 2-(4-aminophenyl)-3,4,5-trimethoxybenzenesulfonamide is COc1cc(S(N)(=O)=O)c(-c2ccc(N)cc2)c(OC)c1OC.
What is the InChIKey of 2-(4-aminophenyl)-3,4,5-trimethoxybenzenesulfonamide?
The InChIKey is KCWZUPPSKKSIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5S/c1-20-11-8-12(23(17,18)19)13(15(22-3)14(11)21-2)9-4-6-10(16)7-5-9/h4-8H,16H2,1-3H3,(H2,17,18,19).
What are the key properties of 2-(4-aminophenyl)-3,4,5-trimethoxybenzenesulfonamide?
2-(4-aminophenyl)-3,4,5-trimethoxybenzenesulfonamide has a molecular weight of 338.39 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-3,4,5-trimethoxybenzenesulfonamide is sourced from PubChem (CID 139938220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).