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

C12H14Cl2N2O2S — CID 47387966

IUPAC2,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
SMILESCCN(CC(C)C#N)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H14Cl2N2O2S/c1-3-16(8-9(2)7-15)19(17,18)12-6-10(13)4-5-11(12)14/h4-6,9H,3,8H2,1-2H3
InChIKeyMFHFNPZCLFNFCT-UHFFFAOYSA-N
MW321.23 g/mol
LogP3.16
Rot. Bonds5

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

2,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide (PubChem CID 47387966) has the molecular formula C12H14Cl2N2O2S and a molecular weight of 321.23 g/mol. Its IUPAC name is 2,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
PubChem CID47387966
Molecular FormulaC12H14Cl2N2O2S
Molecular Weight321.23 g/mol
Exact Mass320.02
IUPAC Name2,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
SMILESCCN(CC(C)C#N)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H14Cl2N2O2S/c1-3-16(8-9(2)7-15)19(17,18)12-6-10(13)4-5-11(12)14/h4-6,9H,3,8H2,1-2H3
InChIKeyMFHFNPZCLFNFCT-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
3,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 47387979
5-amino-N-(2-cyanopropyl)-N-ethyl-2-fluorobenzenesulfonamide
CID 61141061
3-amino-N-(2-cyanopropyl)-N-ethyl-2,4-difluorobenzenesulfonamide
CID 107343312
2,5-dichloro-N-ethyl-N-prop-2-ynylbenzenesulfonamide
CID 78970204
3-[(2,5-dichlorophenyl)sulfonyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910660
3-chloro-4-cyano-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 115591030
methyl 3-chloro-4-[[(2R)-2-cyanopropyl]-ethylsulfamoyl]benzoate
CID 94813167
2-amino-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide
CID 61138586
5-amino-N-(2-cyanopropyl)-N-ethyl-2-methylbenzenesulfonamide
CID 61138965
3-amino-5-chloro-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide
CID 61139914
N-(2-cyanopropyl)-N-ethyl-3,4-dimethylbenzenesulfonamide
CID 47387971

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide (CID 47387966) is 2,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide is CCN(CC(C)C#N)S(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide?
The InChIKey is MFHFNPZCLFNFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O2S/c1-3-16(8-9(2)7-15)19(17,18)12-6-10(13)4-5-11(12)14/h4-6,9H,3,8H2,1-2H3.
What are the key properties of 2,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide?
2,5-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 2,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide is sourced from PubChem (CID 47387966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).