3,4-dichloro-N-(2-chloroethyl)-N-ethylbenzenesulfonamide

C10H12Cl3NO2S — CID 63397566

IUPAC3,4-dichloro-N-(2-chloroethyl)-N-ethylbenzenesulfonamide
SMILESCCN(CCCl)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H12Cl3NO2S/c1-2-14(6-5-11)17(15,16)8-3-4-9(12)10(13)7-8/h3-4,7H,2,5-6H2,1H3
InChIKeyADMIYEJEASMWAI-UHFFFAOYSA-N
MW316.64 g/mol
LogP3.24
Rot. Bonds5

About 3,4-dichloro-N-(2-chloroethyl)-N-ethylbenzenesulfonamide

3,4-dichloro-N-(2-chloroethyl)-N-ethylbenzenesulfonamide (PubChem CID 63397566) has the molecular formula C10H12Cl3NO2S and a molecular weight of 316.64 g/mol. Its IUPAC name is 3,4-dichloro-N-(2-chloroethyl)-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name3,4-dichloro-N-(2-chloroethyl)-N-ethylbenzenesulfonamide
PubChem CID63397566
Molecular FormulaC10H12Cl3NO2S
Molecular Weight316.64 g/mol
Exact Mass314.97
IUPAC Name3,4-dichloro-N-(2-chloroethyl)-N-ethylbenzenesulfonamide
SMILESCCN(CCCl)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H12Cl3NO2S/c1-2-14(6-5-11)17(15,16)8-3-4-9(12)10(13)7-8/h3-4,7H,2,5-6H2,1H3
InChIKeyADMIYEJEASMWAI-UHFFFAOYSA-N
XLogP3.24
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.64
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-N-(2-chloroethyl)-N-(2,2-difluoroethyl)benzenesulfonamide
CID 107492813
3,4-dichloro-N-(3,4-dichlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]benzenesulfonamide
CID 4661630
3,4-dichloro-N-ethyl-N-(piperidin-2-ylmethyl)benzenesulfonamide
CID 106630300
2-chloro-5-(diethylsulfamoyl)benzoate
CID 4206054
3,4-dichloro-N-(3-chloropropyl)-N-propan-2-ylbenzenesulfonamide
CID 23323135
3,4-dichloro-N-ethyl-N-phenylbenzenesulfonamide
CID 2234505
2-chloro-N,N-diethyl-5-methylsulfonylbenzenesulfonamide
CID 35290992
3-chloro-4-cyano-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
CID 102993327
4-chloro-N,N-diethyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 78774378
N-(1-bromopropan-2-yl)-3,4-dichloro-N-methylbenzenesulfonamide
CID 104556395
N-(2-bromoethyl)-3,4-dichloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107492915
2-chloro-N,N-diethyl-3-methylquinoline-6-sulfonamide
CID 39453360

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-(2-chloroethyl)-N-ethylbenzenesulfonamide?
The IUPAC name of 3,4-dichloro-N-(2-chloroethyl)-N-ethylbenzenesulfonamide (CID 63397566) is 3,4-dichloro-N-(2-chloroethyl)-N-ethylbenzenesulfonamide.
What is the SMILES notation for 3,4-dichloro-N-(2-chloroethyl)-N-ethylbenzenesulfonamide?
The canonical SMILES for 3,4-dichloro-N-(2-chloroethyl)-N-ethylbenzenesulfonamide is CCN(CCCl)S(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-(2-chloroethyl)-N-ethylbenzenesulfonamide?
The InChIKey is ADMIYEJEASMWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl3NO2S/c1-2-14(6-5-11)17(15,16)8-3-4-9(12)10(13)7-8/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 3,4-dichloro-N-(2-chloroethyl)-N-ethylbenzenesulfonamide?
3,4-dichloro-N-(2-chloroethyl)-N-ethylbenzenesulfonamide has a molecular weight of 316.64 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-(2-chloroethyl)-N-ethylbenzenesulfonamide is sourced from PubChem (CID 63397566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).