N-(2-chloro-3-methoxypropyl)-N-methyl-3-methylsulfonylbenzamide

C13H18ClNO4S — CID 63398083

IUPACN-(2-chloro-3-methoxypropyl)-N-methyl-3-methylsulfonylbenzamide
SMILESCOCC(Cl)CN(C)C(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C13H18ClNO4S/c1-15(8-11(14)9-19-2)13(16)10-5-4-6-12(7-10)20(3,17)18/h4-7,11H,8-9H2,1-3H3
InChIKeyRLCZGCYVJKOHEY-UHFFFAOYSA-N
MW319.81 g/mol
LogP1.42
Rot. Bonds6

About N-(2-chloro-3-methoxypropyl)-N-methyl-3-methylsulfonylbenzamide

N-(2-chloro-3-methoxypropyl)-N-methyl-3-methylsulfonylbenzamide (PubChem CID 63398083) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is N-(2-chloro-3-methoxypropyl)-N-methyl-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(2-chloro-3-methoxypropyl)-N-methyl-3-methylsulfonylbenzamide
PubChem CID63398083
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC NameN-(2-chloro-3-methoxypropyl)-N-methyl-3-methylsulfonylbenzamide
SMILESCOCC(Cl)CN(C)C(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C13H18ClNO4S/c1-15(8-11(14)9-19-2)13(16)10-5-4-6-12(7-10)20(3,17)18/h4-7,11H,8-9H2,1-3H3
InChIKeyRLCZGCYVJKOHEY-UHFFFAOYSA-N
XLogP1.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-chloro-3-methoxypropyl)-N-methyl-3-methylsulfonylbenzamide 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-(2-methoxyethyl)-N-methyl-3-methylsulfonylbenzamide
CID 69372704
2-[methyl-(3-methylsulfonylbenzoyl)amino]acetic acid
CID 16777539
N-(2-chloro-3-methoxypropyl)-4-hydroxy-N-methylbenzamide
CID 63398005
N-methyl-3-methylsulfonyl-N-(2-phenoxyethyl)benzamide
CID 27822055
N-methyl-3-methylsulfonyl-N-(thiophen-3-ylmethyl)benzamide
CID 18117252
N-[(4-methoxyphenyl)methyl]-N-methyl-3-methylsulfonylbenzamide
CID 39972148
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-methylsulfonylbenzamide
CID 18111551
N-(2-amino-3-methoxypropyl)-N,3-dimethylbenzamide
CID 63753658
N-(3-amino-4-methylpentyl)-N-methyl-3-methylsulfonylbenzamide
CID 81485805
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-methylsulfonylbenzamide
CID 26826251
N-(2-chloroethyl)-3-methylsulfonyl-N-propan-2-ylbenzamide
CID 63393933
N-(1-bromo-2-methylpropan-2-yl)-N-methyl-3-methylsulfonylbenzamide
CID 113476671

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-methoxypropyl)-N-methyl-3-methylsulfonylbenzamide?
The IUPAC name of N-(2-chloro-3-methoxypropyl)-N-methyl-3-methylsulfonylbenzamide (CID 63398083) is N-(2-chloro-3-methoxypropyl)-N-methyl-3-methylsulfonylbenzamide.
What is the SMILES notation for N-(2-chloro-3-methoxypropyl)-N-methyl-3-methylsulfonylbenzamide?
The canonical SMILES for N-(2-chloro-3-methoxypropyl)-N-methyl-3-methylsulfonylbenzamide is COCC(Cl)CN(C)C(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of N-(2-chloro-3-methoxypropyl)-N-methyl-3-methylsulfonylbenzamide?
The InChIKey is RLCZGCYVJKOHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-15(8-11(14)9-19-2)13(16)10-5-4-6-12(7-10)20(3,17)18/h4-7,11H,8-9H2,1-3H3.
What are the key properties of N-(2-chloro-3-methoxypropyl)-N-methyl-3-methylsulfonylbenzamide?
N-(2-chloro-3-methoxypropyl)-N-methyl-3-methylsulfonylbenzamide has a molecular weight of 319.81 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-methoxypropyl)-N-methyl-3-methylsulfonylbenzamide is sourced from PubChem (CID 63398083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).