N-benzyl-N-[(1E)-1-chloro-4-methyl-2-phenylpenta-1,4-dienyl]methanesulfonamide

C20H22ClNO2S — CID 56648636

IUPACN-benzyl-N-[(1E)-1-chloro-4-methyl-2-phenylpenta-1,4-dienyl]methanesulfonamide
SMILESC=C(C)C/C(=C(\Cl)N(Cc1ccccc1)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C20H22ClNO2S/c1-16(2)14-19(18-12-8-5-9-13-18)20(21)22(25(3,23)24)15-17-10-6-4-7-11-17/h4-13H,1,14-15H2,2-3H3/b20-19-
InChIKeyQHERJNPMZIZOPW-VXPUYCOJSA-N
MW375.92 g/mol
LogP5.02
Rot. Bonds7

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

N-benzyl-N-[(1E)-1-chloro-4-methyl-2-phenylpenta-1,4-dienyl]methanesulfonamide (PubChem CID 56648636) has the molecular formula C20H22ClNO2S and a molecular weight of 375.92 g/mol. Its IUPAC name is N-benzyl-N-[(1E)-1-chloro-4-methyl-2-phenylpenta-1,4-dienyl]methanesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[(1E)-1-chloro-4-methyl-2-phenylpenta-1,4-dienyl]methanesulfonamide
PubChem CID56648636
Molecular FormulaC20H22ClNO2S
Molecular Weight375.92 g/mol
Exact Mass375.11
IUPAC NameN-benzyl-N-[(1E)-1-chloro-4-methyl-2-phenylpenta-1,4-dienyl]methanesulfonamide
SMILESC=C(C)C/C(=C(\Cl)N(Cc1ccccc1)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C20H22ClNO2S/c1-16(2)14-19(18-12-8-5-9-13-18)20(21)22(25(3,23)24)15-17-10-6-4-7-11-17/h4-13H,1,14-15H2,2-3H3/b20-19-
InChIKeyQHERJNPMZIZOPW-VXPUYCOJSA-N
XLogP5.02
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.92
LogP ≤ 55.02
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-[(1E)-1-chloro-2-(4-chlorophenyl)penta-1,4-dienyl]methanesulfonamide
CID 56648715
N-benzyl-2-chloro-N-methylsulfonylacetamide
CID 83381162
N-benzyl-N-[(1Z)-1-(4-methylphenyl)-2-phenylpenta-1,4-dienyl]methanesulfonamide
CID 56648632
N-benzyl-N-[(Z)-1-chloro-2-prop-2-enylundec-1-enyl]methanesulfonamide
CID 56648807
N-benzyl-2-methyl-N-methylsulfonylpropanamide
CID 124927817
2-[benzyl(methylsulfonyl)amino]acetyl chloride
CID 50894323
N-benzyl-N-[1-(4-methoxyphenyl)propa-1,2-dienyl]methanesulfonamide
CID 71530702
CID 101349022
CID 101349022
N,N-dibenzyl-4-[methyl(methylsulfonyl)amino]benzamide
CID 1312535
N,N-dibenzyl-2-[benzyl(methylsulfonyl)amino]acetamide
CID 126109198
N-benzyl-N-(2-hydroxyethyl)methanesulfonamide
CID 3329134
N-benzyl-N-phenylmethanesulfonamide;ethane
CID 142134956

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(1E)-1-chloro-4-methyl-2-phenylpenta-1,4-dienyl]methanesulfonamide?
The IUPAC name of N-benzyl-N-[(1E)-1-chloro-4-methyl-2-phenylpenta-1,4-dienyl]methanesulfonamide (CID 56648636) is N-benzyl-N-[(1E)-1-chloro-4-methyl-2-phenylpenta-1,4-dienyl]methanesulfonamide.
What is the SMILES notation for N-benzyl-N-[(1E)-1-chloro-4-methyl-2-phenylpenta-1,4-dienyl]methanesulfonamide?
The canonical SMILES for N-benzyl-N-[(1E)-1-chloro-4-methyl-2-phenylpenta-1,4-dienyl]methanesulfonamide is C=C(C)C/C(=C(\Cl)N(Cc1ccccc1)S(C)(=O)=O)c1ccccc1.
What is the InChIKey of N-benzyl-N-[(1E)-1-chloro-4-methyl-2-phenylpenta-1,4-dienyl]methanesulfonamide?
The InChIKey is QHERJNPMZIZOPW-VXPUYCOJSA-N. The full InChI is InChI=1S/C20H22ClNO2S/c1-16(2)14-19(18-12-8-5-9-13-18)20(21)22(25(3,23)24)15-17-10-6-4-7-11-17/h4-13H,1,14-15H2,2-3H3/b20-19-.
What are the key properties of N-benzyl-N-[(1E)-1-chloro-4-methyl-2-phenylpenta-1,4-dienyl]methanesulfonamide?
N-benzyl-N-[(1E)-1-chloro-4-methyl-2-phenylpenta-1,4-dienyl]methanesulfonamide has a molecular weight of 375.92 g/mol, XLogP of 5.02, 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-4-methyl-2-phenylpenta-1,4-dienyl]methanesulfonamide is sourced from PubChem (CID 56648636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).