4-[(4-aminophenyl)methyl-ethylamino]benzenesulfonamide

C15H19N3O2S — CID 60875699

IUPAC4-[(4-aminophenyl)methyl-ethylamino]benzenesulfonamide
SMILESCCN(Cc1ccc(N)cc1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C15H19N3O2S/c1-2-18(11-12-3-5-13(16)6-4-12)14-7-9-15(10-8-14)21(17,19)20/h3-10H,2,11,16H2,1H3,(H2,17,19,20)
InChIKeyMIFLJWJGLLIDLR-UHFFFAOYSA-N
MW305.40 g/mol
LogP1.94
Rot. Bonds5

About 4-[(4-aminophenyl)methyl-ethylamino]benzenesulfonamide

4-[(4-aminophenyl)methyl-ethylamino]benzenesulfonamide (PubChem CID 60875699) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-[(4-aminophenyl)methyl-ethylamino]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4-aminophenyl)methyl-ethylamino]benzenesulfonamide
PubChem CID60875699
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name4-[(4-aminophenyl)methyl-ethylamino]benzenesulfonamide
SMILESCCN(Cc1ccc(N)cc1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C15H19N3O2S/c1-2-18(11-12-3-5-13(16)6-4-12)14-7-9-15(10-8-14)21(17,19)20/h3-10H,2,11,16H2,1H3,(H2,17,19,20)
InChIKeyMIFLJWJGLLIDLR-UHFFFAOYSA-N
XLogP1.94
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)methyl-ethylamino]benzenesulfonamide?
The IUPAC name of 4-[(4-aminophenyl)methyl-ethylamino]benzenesulfonamide (CID 60875699) is 4-[(4-aminophenyl)methyl-ethylamino]benzenesulfonamide.
What is the SMILES notation for 4-[(4-aminophenyl)methyl-ethylamino]benzenesulfonamide?
The canonical SMILES for 4-[(4-aminophenyl)methyl-ethylamino]benzenesulfonamide is CCN(Cc1ccc(N)cc1)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[(4-aminophenyl)methyl-ethylamino]benzenesulfonamide?
The InChIKey is MIFLJWJGLLIDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-2-18(11-12-3-5-13(16)6-4-12)14-7-9-15(10-8-14)21(17,19)20/h3-10H,2,11,16H2,1H3,(H2,17,19,20).
What are the key properties of 4-[(4-aminophenyl)methyl-ethylamino]benzenesulfonamide?
4-[(4-aminophenyl)methyl-ethylamino]benzenesulfonamide has a molecular weight of 305.40 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenyl)methyl-ethylamino]benzenesulfonamide is sourced from PubChem (CID 60875699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).