2,4,5-trichloro-N-(2-cyanoethyl)-N-cyclohexylbenzenesulfonamide

C15H17Cl3N2O2S — CID 2807144

IUPAC2,4,5-trichloro-N-(2-cyanoethyl)-N-cyclohexylbenzenesulfonamide
SMILESN#CCCN(C1CCCCC1)S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C15H17Cl3N2O2S/c16-12-9-14(18)15(10-13(12)17)23(21,22)20(8-4-7-19)11-5-2-1-3-6-11/h9-11H,1-6,8H2
InChIKeyQZXTVXRGQQFDDU-UHFFFAOYSA-N
MW395.74 g/mol
LogP4.88
Rot. Bonds5

About 2,4,5-trichloro-N-(2-cyanoethyl)-N-cyclohexylbenzenesulfonamide

2,4,5-trichloro-N-(2-cyanoethyl)-N-cyclohexylbenzenesulfonamide (PubChem CID 2807144) has the molecular formula C15H17Cl3N2O2S and a molecular weight of 395.74 g/mol. Its IUPAC name is 2,4,5-trichloro-N-(2-cyanoethyl)-N-cyclohexylbenzenesulfonamide.

Molecular Properties

Compound Name2,4,5-trichloro-N-(2-cyanoethyl)-N-cyclohexylbenzenesulfonamide
PubChem CID2807144
Molecular FormulaC15H17Cl3N2O2S
Molecular Weight395.74 g/mol
Exact Mass394.01
IUPAC Name2,4,5-trichloro-N-(2-cyanoethyl)-N-cyclohexylbenzenesulfonamide
SMILESN#CCCN(C1CCCCC1)S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C15H17Cl3N2O2S/c16-12-9-14(18)15(10-13(12)17)23(21,22)20(8-4-7-19)11-5-2-1-3-6-11/h9-11H,1-6,8H2
InChIKeyQZXTVXRGQQFDDU-UHFFFAOYSA-N
XLogP4.88
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.74
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-(2-cyanoethyl)-N-cyclohexylbenzenesulfonamide?
The IUPAC name of 2,4,5-trichloro-N-(2-cyanoethyl)-N-cyclohexylbenzenesulfonamide (CID 2807144) is 2,4,5-trichloro-N-(2-cyanoethyl)-N-cyclohexylbenzenesulfonamide.
What is the SMILES notation for 2,4,5-trichloro-N-(2-cyanoethyl)-N-cyclohexylbenzenesulfonamide?
The canonical SMILES for 2,4,5-trichloro-N-(2-cyanoethyl)-N-cyclohexylbenzenesulfonamide is N#CCCN(C1CCCCC1)S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2,4,5-trichloro-N-(2-cyanoethyl)-N-cyclohexylbenzenesulfonamide?
The InChIKey is QZXTVXRGQQFDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl3N2O2S/c16-12-9-14(18)15(10-13(12)17)23(21,22)20(8-4-7-19)11-5-2-1-3-6-11/h9-11H,1-6,8H2.
What are the key properties of 2,4,5-trichloro-N-(2-cyanoethyl)-N-cyclohexylbenzenesulfonamide?
2,4,5-trichloro-N-(2-cyanoethyl)-N-cyclohexylbenzenesulfonamide has a molecular weight of 395.74 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-N-(2-cyanoethyl)-N-cyclohexylbenzenesulfonamide is sourced from PubChem (CID 2807144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).