2,4-dichloro-N-(2-cyanoethyl)-3-fluoro-N-(2-methylpropyl)benzenesulfonamide

C13H15Cl2FN2O2S — CID 103088037

IUPAC2,4-dichloro-N-(2-cyanoethyl)-3-fluoro-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(CCC#N)S(=O)(=O)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C13H15Cl2FN2O2S/c1-9(2)8-18(7-3-6-17)21(19,20)11-5-4-10(14)13(16)12(11)15/h4-5,9H,3,7-8H2,1-2H3
InChIKeyPFRFZBJELNAUJR-UHFFFAOYSA-N
MW353.25 g/mol
LogP3.69
Rot. Bonds6

About 2,4-dichloro-N-(2-cyanoethyl)-3-fluoro-N-(2-methylpropyl)benzenesulfonamide

2,4-dichloro-N-(2-cyanoethyl)-3-fluoro-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 103088037) has the molecular formula C13H15Cl2FN2O2S and a molecular weight of 353.25 g/mol. Its IUPAC name is 2,4-dichloro-N-(2-cyanoethyl)-3-fluoro-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2,4-dichloro-N-(2-cyanoethyl)-3-fluoro-N-(2-methylpropyl)benzenesulfonamide
PubChem CID103088037
Molecular FormulaC13H15Cl2FN2O2S
Molecular Weight353.25 g/mol
Exact Mass352.02
IUPAC Name2,4-dichloro-N-(2-cyanoethyl)-3-fluoro-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(CCC#N)S(=O)(=O)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C13H15Cl2FN2O2S/c1-9(2)8-18(7-3-6-17)21(19,20)11-5-4-10(14)13(16)12(11)15/h4-5,9H,3,7-8H2,1-2H3
InChIKeyPFRFZBJELNAUJR-UHFFFAOYSA-N
XLogP3.69
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-cyano-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 103989351
3-amino-5-chloro-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 103050911
4-amino-2-cyano-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 61139569
2,4-dichloro-N,N-diethyl-3-fluorobenzenesulfonamide
CID 103087908
2,5-dibromo-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 61218146
2-amino-5-bromo-N-(2-cyanoethyl)-4-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 106491549
4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 61140706
N-(2-bromopropyl)-2,4-dichloro-3-fluoro-N-methylbenzenesulfonamide
CID 103089670
3-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 61140705
3-amino-N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 63322527
2-[(2,4-dichloro-3-fluorophenyl)sulfonyl-propylamino]ethanethioamide
CID 103088140
4-amino-2-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide
CID 61138325

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-(2-cyanoethyl)-3-fluoro-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 2,4-dichloro-N-(2-cyanoethyl)-3-fluoro-N-(2-methylpropyl)benzenesulfonamide (CID 103088037) is 2,4-dichloro-N-(2-cyanoethyl)-3-fluoro-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 2,4-dichloro-N-(2-cyanoethyl)-3-fluoro-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 2,4-dichloro-N-(2-cyanoethyl)-3-fluoro-N-(2-methylpropyl)benzenesulfonamide is CC(C)CN(CCC#N)S(=O)(=O)c1ccc(Cl)c(F)c1Cl.
What is the InChIKey of 2,4-dichloro-N-(2-cyanoethyl)-3-fluoro-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is PFRFZBJELNAUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2FN2O2S/c1-9(2)8-18(7-3-6-17)21(19,20)11-5-4-10(14)13(16)12(11)15/h4-5,9H,3,7-8H2,1-2H3.
What are the key properties of 2,4-dichloro-N-(2-cyanoethyl)-3-fluoro-N-(2-methylpropyl)benzenesulfonamide?
2,4-dichloro-N-(2-cyanoethyl)-3-fluoro-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 353.25 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-(2-cyanoethyl)-3-fluoro-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 103088037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).