4-[(4-propylsulfonylanilino)methyl]aniline

C16H20N2O2S — CID 60874910

IUPAC4-[(4-propylsulfonylanilino)methyl]aniline
SMILESCCCS(=O)(=O)c1ccc(NCc2ccc(N)cc2)cc1
InChIInChI=1S/C16H20N2O2S/c1-2-11-21(19,20)16-9-7-15(8-10-16)18-12-13-3-5-14(17)6-4-13/h3-10,18H,2,11-12,17H2,1H3
InChIKeyAWLNPZWOQRXPFC-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.06
Rot. Bonds6

About 4-[(4-propylsulfonylanilino)methyl]aniline

4-[(4-propylsulfonylanilino)methyl]aniline (PubChem CID 60874910) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 4-[(4-propylsulfonylanilino)methyl]aniline.

Molecular Properties

Compound Name4-[(4-propylsulfonylanilino)methyl]aniline
PubChem CID60874910
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name4-[(4-propylsulfonylanilino)methyl]aniline
SMILESCCCS(=O)(=O)c1ccc(NCc2ccc(N)cc2)cc1
InChIInChI=1S/C16H20N2O2S/c1-2-11-21(19,20)16-9-7-15(8-10-16)18-12-13-3-5-14(17)6-4-13/h3-10,18H,2,11-12,17H2,1H3
InChIKeyAWLNPZWOQRXPFC-UHFFFAOYSA-N
XLogP3.06
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.06
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'}

Analyze 4-[(4-propylsulfonylanilino)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-methylphenyl)methyl]-4-propylsulfonylaniline
CID 43453453
4-N-[(4-butylphenyl)methyl]benzene-1,4-diamine
CID 59230081
4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]aniline
CID 43453369
N-butyl-4-propylsulfonylaniline
CID 43453437
(4-propylsulfonylphenyl)methanamine
CID 57438061
N-(2-chloroethyl)-4-propylsulfonylaniline
CID 65030404
4-[(4-ethylphenyl)methylamino]benzenesulfonamide
CID 834409
N-[(5-methylfuran-2-yl)methyl]-4-propylsulfonylaniline
CID 62524394
N-(4-propylsulfonylphenyl)hydroxylamine
CID 130500550
N-(1H-imidazol-2-ylmethyl)-4-propylsulfonylaniline
CID 64530090
N-[4-[(4-methylphenyl)methylamino]phenyl]propane-1-sulfonamide
CID 112982187
4-(4-propylsulfonylanilino)butan-1-ol
CID 106842632

Frequently Asked Questions

What is the IUPAC name of 4-[(4-propylsulfonylanilino)methyl]aniline?
The IUPAC name of 4-[(4-propylsulfonylanilino)methyl]aniline (CID 60874910) is 4-[(4-propylsulfonylanilino)methyl]aniline.
What is the SMILES notation for 4-[(4-propylsulfonylanilino)methyl]aniline?
The canonical SMILES for 4-[(4-propylsulfonylanilino)methyl]aniline is CCCS(=O)(=O)c1ccc(NCc2ccc(N)cc2)cc1.
What is the InChIKey of 4-[(4-propylsulfonylanilino)methyl]aniline?
The InChIKey is AWLNPZWOQRXPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-2-11-21(19,20)16-9-7-15(8-10-16)18-12-13-3-5-14(17)6-4-13/h3-10,18H,2,11-12,17H2,1H3.
What are the key properties of 4-[(4-propylsulfonylanilino)methyl]aniline?
4-[(4-propylsulfonylanilino)methyl]aniline has a molecular weight of 304.42 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-propylsulfonylanilino)methyl]aniline is sourced from PubChem (CID 60874910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).