2-chloro-N-methyl-5-(4-methylsulfanylbutylamino)benzamide

C13H19ClN2OS — CID 103087825

IUPAC2-chloro-N-methyl-5-(4-methylsulfanylbutylamino)benzamide
SMILESCNC(=O)c1cc(NCCCCSC)ccc1Cl
InChIInChI=1S/C13H19ClN2OS/c1-15-13(17)11-9-10(5-6-12(11)14)16-7-3-4-8-18-2/h5-6,9,16H,3-4,7-8H2,1-2H3,(H,15,17)
InChIKeyNBVDUFNKAZJYRL-UHFFFAOYSA-N
MW286.83 g/mol
LogP3.25
Rot. Bonds7

About 2-chloro-N-methyl-5-(4-methylsulfanylbutylamino)benzamide

2-chloro-N-methyl-5-(4-methylsulfanylbutylamino)benzamide (PubChem CID 103087825) has the molecular formula C13H19ClN2OS and a molecular weight of 286.83 g/mol. Its IUPAC name is 2-chloro-N-methyl-5-(4-methylsulfanylbutylamino)benzamide.

Molecular Properties

Compound Name2-chloro-N-methyl-5-(4-methylsulfanylbutylamino)benzamide
PubChem CID103087825
Molecular FormulaC13H19ClN2OS
Molecular Weight286.83 g/mol
Exact Mass286.09
IUPAC Name2-chloro-N-methyl-5-(4-methylsulfanylbutylamino)benzamide
SMILESCNC(=O)c1cc(NCCCCSC)ccc1Cl
InChIInChI=1S/C13H19ClN2OS/c1-15-13(17)11-9-10(5-6-12(11)14)16-7-3-4-8-18-2/h5-6,9,16H,3-4,7-8H2,1-2H3,(H,15,17)
InChIKeyNBVDUFNKAZJYRL-UHFFFAOYSA-N
XLogP3.25
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-N-methyl-5-(4-methylsulfanylbutylamino)benzamide 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

2-chloro-4-(3-methylsulfanylpropylamino)benzoic acid
CID 63963389
2-chloro-N-methyl-5-(2-phenylethylamino)benzamide
CID 60934816
2-chloro-4-(4-methylsulfanylbutylamino)benzonitrile
CID 115637379
2-fluoro-5-(3-methylsulfanylpropylamino)benzamide
CID 43705135
N-[2-methyl-5-(4-methylsulfanylbutylamino)phenyl]acetamide
CID 103087677
2-chloro-N-methyl-5-[[(2S)-4-methylsulfanyl-2-(propanoylamino)butanoyl]amino]benzamide
CID 52510426
2-chloro-N-methyl-5-(pyridin-4-ylmethylamino)benzamide
CID 54864534
2-chloro-5-[(4-fluoro-2-methylphenyl)methylamino]-N-methylbenzamide
CID 62134778
2-chloro-5-[(2-chloro-6-fluorophenyl)methylamino]-N-methylbenzamide
CID 60934687
4-(4-methylsulfanylbutylamino)benzamide
CID 103087176
1-methyl-3-[4-(3-methylsulfanylpropylamino)phenyl]urea
CID 43744307
2-chloro-5-[(2,4-dimethylphenyl)methylamino]-N-methylbenzamide
CID 60936552

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-5-(4-methylsulfanylbutylamino)benzamide?
The IUPAC name of 2-chloro-N-methyl-5-(4-methylsulfanylbutylamino)benzamide (CID 103087825) is 2-chloro-N-methyl-5-(4-methylsulfanylbutylamino)benzamide.
What is the SMILES notation for 2-chloro-N-methyl-5-(4-methylsulfanylbutylamino)benzamide?
The canonical SMILES for 2-chloro-N-methyl-5-(4-methylsulfanylbutylamino)benzamide is CNC(=O)c1cc(NCCCCSC)ccc1Cl.
What is the InChIKey of 2-chloro-N-methyl-5-(4-methylsulfanylbutylamino)benzamide?
The InChIKey is NBVDUFNKAZJYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2OS/c1-15-13(17)11-9-10(5-6-12(11)14)16-7-3-4-8-18-2/h5-6,9,16H,3-4,7-8H2,1-2H3,(H,15,17).
What are the key properties of 2-chloro-N-methyl-5-(4-methylsulfanylbutylamino)benzamide?
2-chloro-N-methyl-5-(4-methylsulfanylbutylamino)benzamide has a molecular weight of 286.83 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-5-(4-methylsulfanylbutylamino)benzamide is sourced from PubChem (CID 103087825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).