4-chloro-N-methyl-N-[2-(3-methylphenoxy)ethyl]butane-1-sulfonamide

C14H22ClNO3S — CID 116815366

IUPAC4-chloro-N-methyl-N-[2-(3-methylphenoxy)ethyl]butane-1-sulfonamide
SMILESCc1cccc(OCCN(C)S(=O)(=O)CCCCCl)c1
InChIInChI=1S/C14H22ClNO3S/c1-13-6-5-7-14(12-13)19-10-9-16(2)20(17,18)11-4-3-8-15/h5-7,12H,3-4,8-11H2,1-2H3
InChIKeyTWJSPTDHGASHRC-UHFFFAOYSA-N
MW319.85 g/mol
LogP2.65
Rot. Bonds9

About 4-chloro-N-methyl-N-[2-(3-methylphenoxy)ethyl]butane-1-sulfonamide

4-chloro-N-methyl-N-[2-(3-methylphenoxy)ethyl]butane-1-sulfonamide (PubChem CID 116815366) has the molecular formula C14H22ClNO3S and a molecular weight of 319.85 g/mol. Its IUPAC name is 4-chloro-N-methyl-N-[2-(3-methylphenoxy)ethyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-methyl-N-[2-(3-methylphenoxy)ethyl]butane-1-sulfonamide
PubChem CID116815366
Molecular FormulaC14H22ClNO3S
Molecular Weight319.85 g/mol
Exact Mass319.10
IUPAC Name4-chloro-N-methyl-N-[2-(3-methylphenoxy)ethyl]butane-1-sulfonamide
SMILESCc1cccc(OCCN(C)S(=O)(=O)CCCCCl)c1
InChIInChI=1S/C14H22ClNO3S/c1-13-6-5-7-14(12-13)19-10-9-16(2)20(17,18)11-4-3-8-15/h5-7,12H,3-4,8-11H2,1-2H3
InChIKeyTWJSPTDHGASHRC-UHFFFAOYSA-N
XLogP2.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.85
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-dichloro-N-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 26544497
N-[2-(3-chlorophenoxy)ethyl]-N-methylpropane-1-sulfonamide
CID 61383903
3-chloro-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 54875471
4-cyano-N-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 26544504
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
4-[methyl(2-phenoxyethyl)sulfamoyl]butanoic acid
CID 60953631
2-cyano-N-methyl-N-[2-(3-methylphenoxy)ethyl]pyridine-3-sulfonamide
CID 100632666
3-acetyl-N-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 26544493
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
N-methyl-N-[2-(3-methylphenoxy)ethyl]butan-1-amine
CID 5262030
N-[2-(3-bromophenoxy)ethyl]-N,4-dimethylbenzenesulfonamide
CID 2457467
N-methyl-N-[2-(3-methylphenoxy)ethyl]butanamide
CID 60676013

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-N-[2-(3-methylphenoxy)ethyl]butane-1-sulfonamide?
The IUPAC name of 4-chloro-N-methyl-N-[2-(3-methylphenoxy)ethyl]butane-1-sulfonamide (CID 116815366) is 4-chloro-N-methyl-N-[2-(3-methylphenoxy)ethyl]butane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-methyl-N-[2-(3-methylphenoxy)ethyl]butane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-methyl-N-[2-(3-methylphenoxy)ethyl]butane-1-sulfonamide is Cc1cccc(OCCN(C)S(=O)(=O)CCCCCl)c1.
What is the InChIKey of 4-chloro-N-methyl-N-[2-(3-methylphenoxy)ethyl]butane-1-sulfonamide?
The InChIKey is TWJSPTDHGASHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO3S/c1-13-6-5-7-14(12-13)19-10-9-16(2)20(17,18)11-4-3-8-15/h5-7,12H,3-4,8-11H2,1-2H3.
What are the key properties of 4-chloro-N-methyl-N-[2-(3-methylphenoxy)ethyl]butane-1-sulfonamide?
4-chloro-N-methyl-N-[2-(3-methylphenoxy)ethyl]butane-1-sulfonamide has a molecular weight of 319.85 g/mol, XLogP of 2.65, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-N-[2-(3-methylphenoxy)ethyl]butane-1-sulfonamide is sourced from PubChem (CID 116815366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).