N-(3-chloro-4-methoxybutyl)-2-methylsulfonylpropanamide

C9H18ClNO4S — CID 106243933

IUPACN-(3-chloro-4-methoxybutyl)-2-methylsulfonylpropanamide
SMILESCOCC(Cl)CCNC(=O)C(C)S(C)(=O)=O
InChIInChI=1S/C9H18ClNO4S/c1-7(16(3,13)14)9(12)11-5-4-8(10)6-15-2/h7-8H,4-6H2,1-3H3,(H,11,12)
InChIKeyDYOGHYLMXFOJGM-UHFFFAOYSA-N
MW271.77 g/mol
LogP0.18
Rot. Bonds7

About N-(3-chloro-4-methoxybutyl)-2-methylsulfonylpropanamide

N-(3-chloro-4-methoxybutyl)-2-methylsulfonylpropanamide (PubChem CID 106243933) has the molecular formula C9H18ClNO4S and a molecular weight of 271.77 g/mol. Its IUPAC name is N-(3-chloro-4-methoxybutyl)-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxybutyl)-2-methylsulfonylpropanamide
PubChem CID106243933
Molecular FormulaC9H18ClNO4S
Molecular Weight271.77 g/mol
Exact Mass271.06
IUPAC NameN-(3-chloro-4-methoxybutyl)-2-methylsulfonylpropanamide
SMILESCOCC(Cl)CCNC(=O)C(C)S(C)(=O)=O
InChIInChI=1S/C9H18ClNO4S/c1-7(16(3,13)14)9(12)11-5-4-8(10)6-15-2/h7-8H,4-6H2,1-3H3,(H,11,12)
InChIKeyDYOGHYLMXFOJGM-UHFFFAOYSA-N
XLogP0.18
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-chloro-4-methoxybutyl)-2-methylsulfonylpropanamide 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-(3-chloro-4-methoxybutyl)-2-methylbutanamide
CID 106244043
2-hydroxy-4-(2-methylsulfonylpropanoylamino)butanoic acid
CID 107832064
N-(5-bromo-4-methylpentyl)-2-methylsulfonylpropanamide
CID 106157492
N-[2-(2-chloroethoxy)ethyl]-2-methylsulfonylpropanamide
CID 104522334
N-(2-hydroxyethyl)-2-methylsulfonylpropanamide
CID 115582870
methyl 2-(2-methylsulfonylpropanoylamino)acetate
CID 115582753
3-methoxy-2-(2-methylsulfonylpropanoylamino)propanoic acid
CID 104517760
N-(3-chloro-4-methoxybutyl)-2-methylsulfonylethanesulfonamide
CID 106245439
N-(3-chloro-4-methoxybutyl)-4-propan-2-ylbenzamide
CID 106244057
N-(3-chloro-4-methoxybutyl)-1-methylcyclohexane-1-carboxamide
CID 106244255
3,5-dichloro-N-(3-chloro-4-methoxybutyl)benzamide
CID 106244471
N-(3-chloro-4-methoxybutyl)bicyclo[3.1.0]hexane-6-carboxamide
CID 106243577

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxybutyl)-2-methylsulfonylpropanamide?
The IUPAC name of N-(3-chloro-4-methoxybutyl)-2-methylsulfonylpropanamide (CID 106243933) is N-(3-chloro-4-methoxybutyl)-2-methylsulfonylpropanamide.
What is the SMILES notation for N-(3-chloro-4-methoxybutyl)-2-methylsulfonylpropanamide?
The canonical SMILES for N-(3-chloro-4-methoxybutyl)-2-methylsulfonylpropanamide is COCC(Cl)CCNC(=O)C(C)S(C)(=O)=O.
What is the InChIKey of N-(3-chloro-4-methoxybutyl)-2-methylsulfonylpropanamide?
The InChIKey is DYOGHYLMXFOJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO4S/c1-7(16(3,13)14)9(12)11-5-4-8(10)6-15-2/h7-8H,4-6H2,1-3H3,(H,11,12).
What are the key properties of N-(3-chloro-4-methoxybutyl)-2-methylsulfonylpropanamide?
N-(3-chloro-4-methoxybutyl)-2-methylsulfonylpropanamide has a molecular weight of 271.77 g/mol, XLogP of 0.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxybutyl)-2-methylsulfonylpropanamide is sourced from PubChem (CID 106243933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).