3,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide

C12H14Cl2N2O2S — CID 47387979

IUPAC3,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
SMILESCCN(CC(C)C#N)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H14Cl2N2O2S/c1-3-16(8-9(2)7-15)19(17,18)12-5-10(13)4-11(14)6-12/h4-6,9H,3,8H2,1-2H3
InChIKeyYSMKPEVHIWNBSP-UHFFFAOYSA-N
MW321.23 g/mol
LogP3.16
Rot. Bonds5

About 3,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide

3,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide (PubChem CID 47387979) has the molecular formula C12H14Cl2N2O2S and a molecular weight of 321.23 g/mol. Its IUPAC name is 3,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name3,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
PubChem CID47387979
Molecular FormulaC12H14Cl2N2O2S
Molecular Weight321.23 g/mol
Exact Mass320.02
IUPAC Name3,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
SMILESCCN(CC(C)C#N)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H14Cl2N2O2S/c1-3-16(8-9(2)7-15)19(17,18)12-5-10(13)4-11(14)6-12/h4-6,9H,3,8H2,1-2H3
InChIKeyYSMKPEVHIWNBSP-UHFFFAOYSA-N
XLogP3.16
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.23
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 47387960
3-amino-5-chloro-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide
CID 61139914
3-chloro-4-cyano-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 115591030
2,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 47387966
N-(2-cyanopropyl)-N-ethyl-3,4-dimethylbenzenesulfonamide
CID 47387971
N-(2-cyanopropyl)-N-ethyl-3-methylbenzenesulfonamide
CID 47387967
4-[2-cyanopropyl(ethyl)sulfamoyl]thiophene-2-carboxylic acid
CID 61384905
3-amino-N-(2-cyanopropyl)-N-ethyl-2,4-difluorobenzenesulfonamide
CID 107343312
5-chloro-N-[(2S)-2-cyanopropyl]-N-ethyl-1-methylimidazole-4-sulfonamide
CID 93470194
N-[4-[2-cyanopropyl(ethyl)sulfamoyl]phenyl]acetamide
CID 61384877
5-chloro-N-[(2R)-2-cyanopropyl]-N-ethyl-1-methylimidazole-4-sulfonamide
CID 93470193
2-bromo-5-[2-cyanopropyl(ethyl)sulfamoyl]benzoic acid
CID 60951344

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide?
The IUPAC name of 3,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide (CID 47387979) is 3,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide.
What is the SMILES notation for 3,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide?
The canonical SMILES for 3,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide is CCN(CC(C)C#N)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide?
The InChIKey is YSMKPEVHIWNBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O2S/c1-3-16(8-9(2)7-15)19(17,18)12-5-10(13)4-11(14)6-12/h4-6,9H,3,8H2,1-2H3.
What are the key properties of 3,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide?
3,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide has a molecular weight of 321.23 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide is sourced from PubChem (CID 47387979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).