N-(chloromethyl)-1-(4-ethylsulfonylphenyl)methanamine

C10H14ClNO2S — CID 115263058

IUPACN-(chloromethyl)-1-(4-ethylsulfonylphenyl)methanamine
SMILESCCS(=O)(=O)c1ccc(CNCCl)cc1
InChIInChI=1S/C10H14ClNO2S/c1-2-15(13,14)10-5-3-9(4-6-10)7-12-8-11/h3-6,12H,2,7-8H2,1H3
InChIKeyRVBYAQGERDKPIG-UHFFFAOYSA-N
MW247.75 g/mol
LogP1.77
Rot. Bonds5

About N-(chloromethyl)-1-(4-ethylsulfonylphenyl)methanamine

N-(chloromethyl)-1-(4-ethylsulfonylphenyl)methanamine (PubChem CID 115263058) has the molecular formula C10H14ClNO2S and a molecular weight of 247.75 g/mol. Its IUPAC name is N-(chloromethyl)-1-(4-ethylsulfonylphenyl)methanamine.

Molecular Properties

Compound NameN-(chloromethyl)-1-(4-ethylsulfonylphenyl)methanamine
PubChem CID115263058
Molecular FormulaC10H14ClNO2S
Molecular Weight247.75 g/mol
Exact Mass247.04
IUPAC NameN-(chloromethyl)-1-(4-ethylsulfonylphenyl)methanamine
SMILESCCS(=O)(=O)c1ccc(CNCCl)cc1
InChIInChI=1S/C10H14ClNO2S/c1-2-15(13,14)10-5-3-9(4-6-10)7-12-8-11/h3-6,12H,2,7-8H2,1H3
InChIKeyRVBYAQGERDKPIG-UHFFFAOYSA-N
XLogP1.77
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(chloromethyl)-1-(4-ethylsulfonylphenyl)methanamine 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-ethylsulfonylphenyl)methyl]carbamoyl chloride
CID 115194677
4-(2-chloroethyl)-N-(4-ethylsulfonylphenyl)aniline
CID 65029570
N-[(4-ethylsulfonylphenyl)methyl]cyclopropanamine
CID 71015787
1-[(4-ethylsulfonylphenyl)methylamino]ethanol
CID 175910689
N-[(4-ethylsulfonylphenyl)methyl]-2-oxopropanamide
CID 115175667
N-[[4-(2-methylpropylsulfonyl)phenyl]methyl]ethanamine
CID 82550554
1-amino-3-[(4-ethylsulfonylphenyl)methyl]urea
CID 115192674
4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]aniline
CID 43453369
N-[(4-ethylsulfonylphenyl)methyl]pyridine-2-carboxamide
CID 110794533
(1R)-1-(4-chlorophenyl)-N-[(4-ethylsulfonylphenyl)methyl]ethanamine
CID 129398374
1-[(4-ethylsulfonylphenyl)methyl]-3-propylurea
CID 110775349
N-(3-chloropropyl)-4-ethylsulfonylaniline
CID 65029662

Frequently Asked Questions

What is the IUPAC name of N-(chloromethyl)-1-(4-ethylsulfonylphenyl)methanamine?
The IUPAC name of N-(chloromethyl)-1-(4-ethylsulfonylphenyl)methanamine (CID 115263058) is N-(chloromethyl)-1-(4-ethylsulfonylphenyl)methanamine.
What is the SMILES notation for N-(chloromethyl)-1-(4-ethylsulfonylphenyl)methanamine?
The canonical SMILES for N-(chloromethyl)-1-(4-ethylsulfonylphenyl)methanamine is CCS(=O)(=O)c1ccc(CNCCl)cc1.
What is the InChIKey of N-(chloromethyl)-1-(4-ethylsulfonylphenyl)methanamine?
The InChIKey is RVBYAQGERDKPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO2S/c1-2-15(13,14)10-5-3-9(4-6-10)7-12-8-11/h3-6,12H,2,7-8H2,1H3.
What are the key properties of N-(chloromethyl)-1-(4-ethylsulfonylphenyl)methanamine?
N-(chloromethyl)-1-(4-ethylsulfonylphenyl)methanamine has a molecular weight of 247.75 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(chloromethyl)-1-(4-ethylsulfonylphenyl)methanamine is sourced from PubChem (CID 115263058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).