3-amino-N-[2-(2-chloroethylsulfonyl)ethyl]-4-methylbenzamide

C12H17ClN2O3S — CID 19830172

IUPAC3-amino-N-[2-(2-chloroethylsulfonyl)ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCS(=O)(=O)CCCl)cc1N
InChIInChI=1S/C12H17ClN2O3S/c1-9-2-3-10(8-11(9)14)12(16)15-5-7-19(17,18)6-4-13/h2-3,8H,4-7,14H2,1H3,(H,15,16)
InChIKeyRJORFERFJJQOPU-UHFFFAOYSA-N
MW304.80 g/mol
LogP0.96
Rot. Bonds6

About 3-amino-N-[2-(2-chloroethylsulfonyl)ethyl]-4-methylbenzamide

3-amino-N-[2-(2-chloroethylsulfonyl)ethyl]-4-methylbenzamide (PubChem CID 19830172) has the molecular formula C12H17ClN2O3S and a molecular weight of 304.80 g/mol. Its IUPAC name is 3-amino-N-[2-(2-chloroethylsulfonyl)ethyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-amino-N-[2-(2-chloroethylsulfonyl)ethyl]-4-methylbenzamide
PubChem CID19830172
Molecular FormulaC12H17ClN2O3S
Molecular Weight304.80 g/mol
Exact Mass304.06
IUPAC Name3-amino-N-[2-(2-chloroethylsulfonyl)ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCS(=O)(=O)CCCl)cc1N
InChIInChI=1S/C12H17ClN2O3S/c1-9-2-3-10(8-11(9)14)12(16)15-5-7-19(17,18)6-4-13/h2-3,8H,4-7,14H2,1H3,(H,15,16)
InChIKeyRJORFERFJJQOPU-UHFFFAOYSA-N
XLogP0.96
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-N-[2-(2-chloroethylsulfonyl)ethyl]-4-methylbenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(2-chloroethylsulfonyl)ethyl]-4-methylbenzamide?
The IUPAC name of 3-amino-N-[2-(2-chloroethylsulfonyl)ethyl]-4-methylbenzamide (CID 19830172) is 3-amino-N-[2-(2-chloroethylsulfonyl)ethyl]-4-methylbenzamide.
What is the SMILES notation for 3-amino-N-[2-(2-chloroethylsulfonyl)ethyl]-4-methylbenzamide?
The canonical SMILES for 3-amino-N-[2-(2-chloroethylsulfonyl)ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCS(=O)(=O)CCCl)cc1N.
What is the InChIKey of 3-amino-N-[2-(2-chloroethylsulfonyl)ethyl]-4-methylbenzamide?
The InChIKey is RJORFERFJJQOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3S/c1-9-2-3-10(8-11(9)14)12(16)15-5-7-19(17,18)6-4-13/h2-3,8H,4-7,14H2,1H3,(H,15,16).
What are the key properties of 3-amino-N-[2-(2-chloroethylsulfonyl)ethyl]-4-methylbenzamide?
3-amino-N-[2-(2-chloroethylsulfonyl)ethyl]-4-methylbenzamide has a molecular weight of 304.80 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(2-chloroethylsulfonyl)ethyl]-4-methylbenzamide is sourced from PubChem (CID 19830172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).