2-methyl-3-(3-phenylpropylsulfonyl)aniline

C16H19NO2S — CID 81190311

IUPAC2-methyl-3-(3-phenylpropylsulfonyl)aniline
SMILESCc1c(N)cccc1S(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C16H19NO2S/c1-13-15(17)10-5-11-16(13)20(18,19)12-6-9-14-7-3-2-4-8-14/h2-5,7-8,10-11H,6,9,12,17H2,1H3
InChIKeyQHVUHCRZYSNXQC-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.98
Rot. Bonds5

About 2-methyl-3-(3-phenylpropylsulfonyl)aniline

2-methyl-3-(3-phenylpropylsulfonyl)aniline (PubChem CID 81190311) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-methyl-3-(3-phenylpropylsulfonyl)aniline.

Molecular Properties

Compound Name2-methyl-3-(3-phenylpropylsulfonyl)aniline
PubChem CID81190311
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name2-methyl-3-(3-phenylpropylsulfonyl)aniline
SMILESCc1c(N)cccc1S(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C16H19NO2S/c1-13-15(17)10-5-11-16(13)20(18,19)12-6-9-14-7-3-2-4-8-14/h2-5,7-8,10-11H,6,9,12,17H2,1H3
InChIKeyQHVUHCRZYSNXQC-UHFFFAOYSA-N
XLogP2.98
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-(3-phenylpropylsulfonyl)aniline
CID 81186290
2-(3-amino-2-methylphenyl)sulfonylacetonitrile
CID 81190225
3-[(3-bromophenyl)methylsulfonyl]-2-methylaniline
CID 81190401
3-[(4-chlorophenyl)methylsulfonyl]-2-methylaniline
CID 81190970
N-[(3-amino-2-methylphenyl)methyl]-2-phenylethanesulfonamide
CID 103110484
2-methyl-3-(2-pyrazol-1-ylethylsulfonyl)aniline
CID 81190821
2-dodecylsulfonylaniline
CID 19779074
N-(3-amino-4-methylphenyl)-3-phenylpropane-1-sulfonamide
CID 39433050
3-[2-(3-bromophenoxy)ethylsulfonyl]-2-methylaniline
CID 81191691
5-[3-(benzenesulfonyl)propyl]-2-methylbenzenesulfonamide
CID 90685872
3-amino-2-methyl-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 60902763
1-chloro-5-(7-phenylheptylsulfonyl)naphthalene
CID 58460111

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-phenylpropylsulfonyl)aniline?
The IUPAC name of 2-methyl-3-(3-phenylpropylsulfonyl)aniline (CID 81190311) is 2-methyl-3-(3-phenylpropylsulfonyl)aniline.
What is the SMILES notation for 2-methyl-3-(3-phenylpropylsulfonyl)aniline?
The canonical SMILES for 2-methyl-3-(3-phenylpropylsulfonyl)aniline is Cc1c(N)cccc1S(=O)(=O)CCCc1ccccc1.
What is the InChIKey of 2-methyl-3-(3-phenylpropylsulfonyl)aniline?
The InChIKey is QHVUHCRZYSNXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-13-15(17)10-5-11-16(13)20(18,19)12-6-9-14-7-3-2-4-8-14/h2-5,7-8,10-11H,6,9,12,17H2,1H3.
What are the key properties of 2-methyl-3-(3-phenylpropylsulfonyl)aniline?
2-methyl-3-(3-phenylpropylsulfonyl)aniline has a molecular weight of 289.40 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-phenylpropylsulfonyl)aniline is sourced from PubChem (CID 81190311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).