N,N-dibutyl-4-(2,3,4-trichloro-5,6-dicyanophenoxy)benzenesulfonamide

C22H22Cl3N3O3S — CID 141372834

IUPACN,N-dibutyl-4-(2,3,4-trichloro-5,6-dicyanophenoxy)benzenesulfonamide
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(Oc2c(Cl)c(Cl)c(Cl)c(C#N)c2C#N)cc1
InChIInChI=1S/C22H22Cl3N3O3S/c1-3-5-11-28(12-6-4-2)32(29,30)16-9-7-15(8-10-16)31-22-18(14-27)17(13-26)19(23)20(24)21(22)25/h7-10H,3-6,11-12H2,1-2H3
InChIKeyMDODRHSJDAMLNU-UHFFFAOYSA-N
MW514.86 g/mol
LogP6.77
Rot. Bonds10

About N,N-dibutyl-4-(2,3,4-trichloro-5,6-dicyanophenoxy)benzenesulfonamide

N,N-dibutyl-4-(2,3,4-trichloro-5,6-dicyanophenoxy)benzenesulfonamide (PubChem CID 141372834) has the molecular formula C22H22Cl3N3O3S and a molecular weight of 514.86 g/mol. Its IUPAC name is N,N-dibutyl-4-(2,3,4-trichloro-5,6-dicyanophenoxy)benzenesulfonamide.

Molecular Properties

Compound NameN,N-dibutyl-4-(2,3,4-trichloro-5,6-dicyanophenoxy)benzenesulfonamide
PubChem CID141372834
Molecular FormulaC22H22Cl3N3O3S
Molecular Weight514.86 g/mol
Exact Mass513.04
IUPAC NameN,N-dibutyl-4-(2,3,4-trichloro-5,6-dicyanophenoxy)benzenesulfonamide
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(Oc2c(Cl)c(Cl)c(Cl)c(C#N)c2C#N)cc1
InChIInChI=1S/C22H22Cl3N3O3S/c1-3-5-11-28(12-6-4-2)32(29,30)16-9-7-15(8-10-16)31-22-18(14-27)17(13-26)19(23)20(24)21(22)25/h7-10H,3-6,11-12H2,1-2H3
InChIKeyMDODRHSJDAMLNU-UHFFFAOYSA-N
XLogP6.77
TPSA94.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.86
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-(2,3,4-trichloro-5,6-dicyanophenoxy)benzenesulfonamide?
The IUPAC name of N,N-dibutyl-4-(2,3,4-trichloro-5,6-dicyanophenoxy)benzenesulfonamide (CID 141372834) is N,N-dibutyl-4-(2,3,4-trichloro-5,6-dicyanophenoxy)benzenesulfonamide.
What is the SMILES notation for N,N-dibutyl-4-(2,3,4-trichloro-5,6-dicyanophenoxy)benzenesulfonamide?
The canonical SMILES for N,N-dibutyl-4-(2,3,4-trichloro-5,6-dicyanophenoxy)benzenesulfonamide is CCCCN(CCCC)S(=O)(=O)c1ccc(Oc2c(Cl)c(Cl)c(Cl)c(C#N)c2C#N)cc1.
What is the InChIKey of N,N-dibutyl-4-(2,3,4-trichloro-5,6-dicyanophenoxy)benzenesulfonamide?
The InChIKey is MDODRHSJDAMLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl3N3O3S/c1-3-5-11-28(12-6-4-2)32(29,30)16-9-7-15(8-10-16)31-22-18(14-27)17(13-26)19(23)20(24)21(22)25/h7-10H,3-6,11-12H2,1-2H3.
What are the key properties of N,N-dibutyl-4-(2,3,4-trichloro-5,6-dicyanophenoxy)benzenesulfonamide?
N,N-dibutyl-4-(2,3,4-trichloro-5,6-dicyanophenoxy)benzenesulfonamide has a molecular weight of 514.86 g/mol, XLogP of 6.77, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-(2,3,4-trichloro-5,6-dicyanophenoxy)benzenesulfonamide is sourced from PubChem (CID 141372834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).