N-(6-cyanohexyl)-N-[(E)-3-(3,5-dichlorophenyl)prop-2-enyl]methanesulfonamide

C17H22Cl2N2O2S — CID 22246898

IUPACN-(6-cyanohexyl)-N-[(E)-3-(3,5-dichlorophenyl)prop-2-enyl]methanesulfonamide
SMILESCS(=O)(=O)N(C/C=C/c1cc(Cl)cc(Cl)c1)CCCCCCC#N
InChIInChI=1S/C17H22Cl2N2O2S/c1-24(22,23)21(10-6-4-2-3-5-9-20)11-7-8-15-12-16(18)14-17(19)13-15/h7-8,12-14H,2-6,10-11H2,1H3/b8-7+
InChIKeyXNQGWPJWRZGAOS-BQYQJAHWSA-N
MW389.35 g/mol
LogP4.74
Rot. Bonds10

About N-(6-cyanohexyl)-N-[(E)-3-(3,5-dichlorophenyl)prop-2-enyl]methanesulfonamide

N-(6-cyanohexyl)-N-[(E)-3-(3,5-dichlorophenyl)prop-2-enyl]methanesulfonamide (PubChem CID 22246898) has the molecular formula C17H22Cl2N2O2S and a molecular weight of 389.35 g/mol. Its IUPAC name is N-(6-cyanohexyl)-N-[(E)-3-(3,5-dichlorophenyl)prop-2-enyl]methanesulfonamide.

Molecular Properties

Compound NameN-(6-cyanohexyl)-N-[(E)-3-(3,5-dichlorophenyl)prop-2-enyl]methanesulfonamide
PubChem CID22246898
Molecular FormulaC17H22Cl2N2O2S
Molecular Weight389.35 g/mol
Exact Mass388.08
IUPAC NameN-(6-cyanohexyl)-N-[(E)-3-(3,5-dichlorophenyl)prop-2-enyl]methanesulfonamide
SMILESCS(=O)(=O)N(C/C=C/c1cc(Cl)cc(Cl)c1)CCCCCCC#N
InChIInChI=1S/C17H22Cl2N2O2S/c1-24(22,23)21(10-6-4-2-3-5-9-20)11-7-8-15-12-16(18)14-17(19)13-15/h7-8,12-14H,2-6,10-11H2,1H3/b8-7+
InChIKeyXNQGWPJWRZGAOS-BQYQJAHWSA-N
XLogP4.74
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-cyanohexyl)-N-[(E)-3-(3,5-dichlorophenyl)prop-2-enyl]methanesulfonamide?
The IUPAC name of N-(6-cyanohexyl)-N-[(E)-3-(3,5-dichlorophenyl)prop-2-enyl]methanesulfonamide (CID 22246898) is N-(6-cyanohexyl)-N-[(E)-3-(3,5-dichlorophenyl)prop-2-enyl]methanesulfonamide.
What is the SMILES notation for N-(6-cyanohexyl)-N-[(E)-3-(3,5-dichlorophenyl)prop-2-enyl]methanesulfonamide?
The canonical SMILES for N-(6-cyanohexyl)-N-[(E)-3-(3,5-dichlorophenyl)prop-2-enyl]methanesulfonamide is CS(=O)(=O)N(C/C=C/c1cc(Cl)cc(Cl)c1)CCCCCCC#N.
What is the InChIKey of N-(6-cyanohexyl)-N-[(E)-3-(3,5-dichlorophenyl)prop-2-enyl]methanesulfonamide?
The InChIKey is XNQGWPJWRZGAOS-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H22Cl2N2O2S/c1-24(22,23)21(10-6-4-2-3-5-9-20)11-7-8-15-12-16(18)14-17(19)13-15/h7-8,12-14H,2-6,10-11H2,1H3/b8-7+.
What are the key properties of N-(6-cyanohexyl)-N-[(E)-3-(3,5-dichlorophenyl)prop-2-enyl]methanesulfonamide?
N-(6-cyanohexyl)-N-[(E)-3-(3,5-dichlorophenyl)prop-2-enyl]methanesulfonamide has a molecular weight of 389.35 g/mol, XLogP of 4.74, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-cyanohexyl)-N-[(E)-3-(3,5-dichlorophenyl)prop-2-enyl]methanesulfonamide is sourced from PubChem (CID 22246898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).