N-[(4-methylphenyl)methyl]-4-propylsulfonylaniline

C17H21NO2S — CID 43453453

IUPACN-[(4-methylphenyl)methyl]-4-propylsulfonylaniline
SMILESCCCS(=O)(=O)c1ccc(NCc2ccc(C)cc2)cc1
InChIInChI=1S/C17H21NO2S/c1-3-12-21(19,20)17-10-8-16(9-11-17)18-13-15-6-4-14(2)5-7-15/h4-11,18H,3,12-13H2,1-2H3
InChIKeyXBKSOAUTBAJFOP-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.79
Rot. Bonds6

About N-[(4-methylphenyl)methyl]-4-propylsulfonylaniline

N-[(4-methylphenyl)methyl]-4-propylsulfonylaniline (PubChem CID 43453453) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-4-propylsulfonylaniline.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-4-propylsulfonylaniline
PubChem CID43453453
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC NameN-[(4-methylphenyl)methyl]-4-propylsulfonylaniline
SMILESCCCS(=O)(=O)c1ccc(NCc2ccc(C)cc2)cc1
InChIInChI=1S/C17H21NO2S/c1-3-12-21(19,20)17-10-8-16(9-11-17)18-13-15-6-4-14(2)5-7-15/h4-11,18H,3,12-13H2,1-2H3
InChIKeyXBKSOAUTBAJFOP-UHFFFAOYSA-N
XLogP3.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-propylsulfonylanilino)methyl]aniline
CID 60874910
N-[4-[(4-methylphenyl)methylamino]phenyl]propane-1-sulfonamide
CID 112982187
4-methyl-N-[4-[(4-methylphenyl)methylamino]phenyl]benzenesulfonamide
CID 112982191
4-methyl-N-[[4-[(4-methylanilino)methyl]phenyl]methyl]aniline
CID 3313778
N-[(5-methylfuran-2-yl)methyl]-4-propylsulfonylaniline
CID 62524394
4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]aniline
CID 43453369
N-butyl-4-propylsulfonylaniline
CID 43453437
N,N-diethylethanamine;1-methyl-4-propylsulfonylbenzene
CID 90732645
N-(2-chloroethyl)-4-propylsulfonylaniline
CID 65030404
4-fluoro-N-[2-(4-methylphenyl)sulfonylethyl]aniline
CID 106512341
N-(4-propylsulfonylphenyl)hydroxylamine
CID 130500550
N-(1H-imidazol-2-ylmethyl)-4-propylsulfonylaniline
CID 64530090

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-4-propylsulfonylaniline?
The IUPAC name of N-[(4-methylphenyl)methyl]-4-propylsulfonylaniline (CID 43453453) is N-[(4-methylphenyl)methyl]-4-propylsulfonylaniline.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-4-propylsulfonylaniline?
The canonical SMILES for N-[(4-methylphenyl)methyl]-4-propylsulfonylaniline is CCCS(=O)(=O)c1ccc(NCc2ccc(C)cc2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-4-propylsulfonylaniline?
The InChIKey is XBKSOAUTBAJFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-3-12-21(19,20)17-10-8-16(9-11-17)18-13-15-6-4-14(2)5-7-15/h4-11,18H,3,12-13H2,1-2H3.
What are the key properties of N-[(4-methylphenyl)methyl]-4-propylsulfonylaniline?
N-[(4-methylphenyl)methyl]-4-propylsulfonylaniline has a molecular weight of 303.43 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-4-propylsulfonylaniline is sourced from PubChem (CID 43453453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).