N-benzyl-N-[(1E)-1-chloro-2-(4-chlorophenyl)penta-1,4-dienyl]methanesulfonamide

C19H19Cl2NO2S — CID 56648715

IUPACN-benzyl-N-[(1E)-1-chloro-2-(4-chlorophenyl)penta-1,4-dienyl]methanesulfonamide
SMILESC=CC/C(=C(\Cl)N(Cc1ccccc1)S(C)(=O)=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H19Cl2NO2S/c1-3-7-18(16-10-12-17(20)13-11-16)19(21)22(25(2,23)24)14-15-8-5-4-6-9-15/h3-6,8-13H,1,7,14H2,2H3/b19-18-
InChIKeyJJGHSPBBXUQWCI-HNENSFHCSA-N
MW396.34 g/mol
LogP5.29
Rot. Bonds7

About N-benzyl-N-[(1E)-1-chloro-2-(4-chlorophenyl)penta-1,4-dienyl]methanesulfonamide

N-benzyl-N-[(1E)-1-chloro-2-(4-chlorophenyl)penta-1,4-dienyl]methanesulfonamide (PubChem CID 56648715) has the molecular formula C19H19Cl2NO2S and a molecular weight of 396.34 g/mol. Its IUPAC name is N-benzyl-N-[(1E)-1-chloro-2-(4-chlorophenyl)penta-1,4-dienyl]methanesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[(1E)-1-chloro-2-(4-chlorophenyl)penta-1,4-dienyl]methanesulfonamide
PubChem CID56648715
Molecular FormulaC19H19Cl2NO2S
Molecular Weight396.34 g/mol
Exact Mass395.05
IUPAC NameN-benzyl-N-[(1E)-1-chloro-2-(4-chlorophenyl)penta-1,4-dienyl]methanesulfonamide
SMILESC=CC/C(=C(\Cl)N(Cc1ccccc1)S(C)(=O)=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H19Cl2NO2S/c1-3-7-18(16-10-12-17(20)13-11-16)19(21)22(25(2,23)24)14-15-8-5-4-6-9-15/h3-6,8-13H,1,7,14H2,2H3/b19-18-
InChIKeyJJGHSPBBXUQWCI-HNENSFHCSA-N
XLogP5.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.34
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-[(1Z)-1-(4-methylphenyl)-2-phenylpenta-1,4-dienyl]methanesulfonamide
CID 56648632
N-benzyl-N-[(1E)-1-chloro-4-methyl-2-phenylpenta-1,4-dienyl]methanesulfonamide
CID 56648636
N-benzyl-N-[(Z)-1-chloro-2-prop-2-enylundec-1-enyl]methanesulfonamide
CID 56648807
N-benzyl-2-chloro-N-methylsulfonylacetamide
CID 83381162
N-benzyl-2-(4-chloro-N-methylsulfonylanilino)-N-methylacetamide
CID 30168789
(2E)-1-(4-chlorophenyl)-2-[chloro(phenyl)methylidene]pent-4-en-1-one
CID 132603635
N-benzyl-2-methyl-N-methylsulfonylpropanamide
CID 124927817
2-[benzyl(methylsulfonyl)amino]-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100672451
tert-butyl N-[(4-chlorophenyl)methyl]-N-methylsulfonylcarbamate
CID 1484576
N,N-dibenzylbut-3-enamide
CID 134848345
N,N-dibenzyl-2-(4-chloro-N-methylsulfonylanilino)propanamide
CID 5105119
N-benzyl-N-[1-(4-methoxyphenyl)propa-1,2-dienyl]methanesulfonamide
CID 71530702

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(1E)-1-chloro-2-(4-chlorophenyl)penta-1,4-dienyl]methanesulfonamide?
The IUPAC name of N-benzyl-N-[(1E)-1-chloro-2-(4-chlorophenyl)penta-1,4-dienyl]methanesulfonamide (CID 56648715) is N-benzyl-N-[(1E)-1-chloro-2-(4-chlorophenyl)penta-1,4-dienyl]methanesulfonamide.
What is the SMILES notation for N-benzyl-N-[(1E)-1-chloro-2-(4-chlorophenyl)penta-1,4-dienyl]methanesulfonamide?
The canonical SMILES for N-benzyl-N-[(1E)-1-chloro-2-(4-chlorophenyl)penta-1,4-dienyl]methanesulfonamide is C=CC/C(=C(\Cl)N(Cc1ccccc1)S(C)(=O)=O)c1ccc(Cl)cc1.
What is the InChIKey of N-benzyl-N-[(1E)-1-chloro-2-(4-chlorophenyl)penta-1,4-dienyl]methanesulfonamide?
The InChIKey is JJGHSPBBXUQWCI-HNENSFHCSA-N. The full InChI is InChI=1S/C19H19Cl2NO2S/c1-3-7-18(16-10-12-17(20)13-11-16)19(21)22(25(2,23)24)14-15-8-5-4-6-9-15/h3-6,8-13H,1,7,14H2,2H3/b19-18-.
What are the key properties of N-benzyl-N-[(1E)-1-chloro-2-(4-chlorophenyl)penta-1,4-dienyl]methanesulfonamide?
N-benzyl-N-[(1E)-1-chloro-2-(4-chlorophenyl)penta-1,4-dienyl]methanesulfonamide has a molecular weight of 396.34 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(1E)-1-chloro-2-(4-chlorophenyl)penta-1,4-dienyl]methanesulfonamide is sourced from PubChem (CID 56648715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).