N-(2-chloro-1-phenylethyl)-2-methylsulfonylaniline

C15H16ClNO2S — CID 65029583

IUPACN-(2-chloro-1-phenylethyl)-2-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccccc1NC(CCl)c1ccccc1
InChIInChI=1S/C15H16ClNO2S/c1-20(18,19)15-10-6-5-9-13(15)17-14(11-16)12-7-3-2-4-8-12/h2-10,14,17H,11H2,1H3
InChIKeyDIOPFBVWVQKJPF-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.48
Rot. Bonds5

About N-(2-chloro-1-phenylethyl)-2-methylsulfonylaniline

N-(2-chloro-1-phenylethyl)-2-methylsulfonylaniline (PubChem CID 65029583) has the molecular formula C15H16ClNO2S and a molecular weight of 309.82 g/mol. Its IUPAC name is N-(2-chloro-1-phenylethyl)-2-methylsulfonylaniline.

Molecular Properties

Compound NameN-(2-chloro-1-phenylethyl)-2-methylsulfonylaniline
PubChem CID65029583
Molecular FormulaC15H16ClNO2S
Molecular Weight309.82 g/mol
Exact Mass309.06
IUPAC NameN-(2-chloro-1-phenylethyl)-2-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccccc1NC(CCl)c1ccccc1
InChIInChI=1S/C15H16ClNO2S/c1-20(18,19)15-10-6-5-9-13(15)17-14(11-16)12-7-3-2-4-8-12/h2-10,14,17H,11H2,1H3
InChIKeyDIOPFBVWVQKJPF-UHFFFAOYSA-N
XLogP3.48
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S)-N'-(2-methylsulfonylphenyl)-1,2-diphenylethane-1,2-diamine
CID 132939131
2-methylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline
CID 64630343
N'-(2-methylsulfonylphenyl)-1-phenylpropane-1,3-diamine
CID 80505453
2-(2-methylsulfonylanilino)-3-phenylpropanoic acid
CID 70086717
N-(2-methylpropyl)-2-methylsulfonylaniline
CID 43388031
[2-chloro-1-(dimethylsulfamoylamino)ethyl]benzene
CID 65030819
N-(6-methylheptan-2-yl)-2-methylsulfonylaniline
CID 61472578
2-[(2-methylsulfonylanilino)methyl]butanoic acid
CID 65223947
N-(5-methylheptan-3-yl)-2-methylsulfonylaniline
CID 43724656
2-(2-methylsulfonylanilino)propanamide
CID 43402598
N-methyl-2-methylsulfonylaniline;hydrochloride
CID 68840183
methyl 2-(2-methylsulfonylanilino)butanoate
CID 113292467

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-1-phenylethyl)-2-methylsulfonylaniline?
The IUPAC name of N-(2-chloro-1-phenylethyl)-2-methylsulfonylaniline (CID 65029583) is N-(2-chloro-1-phenylethyl)-2-methylsulfonylaniline.
What is the SMILES notation for N-(2-chloro-1-phenylethyl)-2-methylsulfonylaniline?
The canonical SMILES for N-(2-chloro-1-phenylethyl)-2-methylsulfonylaniline is CS(=O)(=O)c1ccccc1NC(CCl)c1ccccc1.
What is the InChIKey of N-(2-chloro-1-phenylethyl)-2-methylsulfonylaniline?
The InChIKey is DIOPFBVWVQKJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2S/c1-20(18,19)15-10-6-5-9-13(15)17-14(11-16)12-7-3-2-4-8-12/h2-10,14,17H,11H2,1H3.
What are the key properties of N-(2-chloro-1-phenylethyl)-2-methylsulfonylaniline?
N-(2-chloro-1-phenylethyl)-2-methylsulfonylaniline has a molecular weight of 309.82 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-1-phenylethyl)-2-methylsulfonylaniline is sourced from PubChem (CID 65029583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).