1-[4-[(4-ethoxyanilino)methyl]phenyl]ethanone;sulfuryl dichloride

C17H19Cl2NO4S — CID 175521393

IUPAC1-[4-[(4-ethoxyanilino)methyl]phenyl]ethanone;sulfuryl dichloride
SMILESCCOc1ccc(NCc2ccc(C(C)=O)cc2)cc1.O=S(=O)(Cl)Cl
InChIInChI=1S/C17H19NO2.Cl2O2S/c1-3-20-17-10-8-16(9-11-17)18-12-14-4-6-15(7-5-14)13(2)19;1-5(2,3)4/h4-11,18H,3,12H2,1-2H3;
InChIKeyDESNUOWIQXTFHH-UHFFFAOYSA-N
MW404.32 g/mol
LogP4.61
Rot. Bonds6

About 1-[4-[(4-ethoxyanilino)methyl]phenyl]ethanone;sulfuryl dichloride

1-[4-[(4-ethoxyanilino)methyl]phenyl]ethanone;sulfuryl dichloride (PubChem CID 175521393) has the molecular formula C17H19Cl2NO4S and a molecular weight of 404.32 g/mol. Its IUPAC name is 1-[4-[(4-ethoxyanilino)methyl]phenyl]ethanone;sulfuryl dichloride.

Molecular Properties

Compound Name1-[4-[(4-ethoxyanilino)methyl]phenyl]ethanone;sulfuryl dichloride
PubChem CID175521393
Molecular FormulaC17H19Cl2NO4S
Molecular Weight404.32 g/mol
Exact Mass403.04
IUPAC Name1-[4-[(4-ethoxyanilino)methyl]phenyl]ethanone;sulfuryl dichloride
SMILESCCOc1ccc(NCc2ccc(C(C)=O)cc2)cc1.O=S(=O)(Cl)Cl
InChIInChI=1S/C17H19NO2.Cl2O2S/c1-3-20-17-10-8-16(9-11-17)18-12-14-4-6-15(7-5-14)13(2)19;1-5(2,3)4/h4-11,18H,3,12H2,1-2H3;
InChIKeyDESNUOWIQXTFHH-UHFFFAOYSA-N
XLogP4.61
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.32
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(4-acetylphenyl)-3-[(4-ethoxyphenyl)methyl]urea
CID 108884380
4-[(4-ethoxyanilino)methyl]phenol
CID 3271066
N-(4-acetylphenyl)-N'-(4-ethoxyphenyl)oxamide
CID 108514413
4-[(4-ethoxyanilino)methyl]-N-methyl-N-phenylbenzamide
CID 122195977
3-(4-acetylanilino)-N-(4-ethoxyphenyl)propanamide
CID 109039871
4-ethoxy-N-[[4-[[(4-ethoxybenzoyl)amino]methyl]phenyl]methyl]benzamide
CID 3528873
3-[(4-ethoxyphenyl)methylamino]benzamide
CID 28650475
4-[(4-heptoxyphenyl)methylamino]benzoic acid
CID 13079687
[2-(4-acetylanilino)-2-oxoethyl] 2-(4-ethoxyphenoxy)acetate
CID 7606394
methyl 3-[(4-ethoxyphenyl)methylamino]benzoate
CID 43217515
3-acetyl-N-[(4-ethoxyphenyl)methyl]benzenesulfonamide
CID 110780917
1-[4-[(3,5-dichloroanilino)methyl]phenyl]ethanone
CID 139706215

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-ethoxyanilino)methyl]phenyl]ethanone;sulfuryl dichloride?
The IUPAC name of 1-[4-[(4-ethoxyanilino)methyl]phenyl]ethanone;sulfuryl dichloride (CID 175521393) is 1-[4-[(4-ethoxyanilino)methyl]phenyl]ethanone;sulfuryl dichloride.
What is the SMILES notation for 1-[4-[(4-ethoxyanilino)methyl]phenyl]ethanone;sulfuryl dichloride?
The canonical SMILES for 1-[4-[(4-ethoxyanilino)methyl]phenyl]ethanone;sulfuryl dichloride is CCOc1ccc(NCc2ccc(C(C)=O)cc2)cc1.O=S(=O)(Cl)Cl.
What is the InChIKey of 1-[4-[(4-ethoxyanilino)methyl]phenyl]ethanone;sulfuryl dichloride?
The InChIKey is DESNUOWIQXTFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2.Cl2O2S/c1-3-20-17-10-8-16(9-11-17)18-12-14-4-6-15(7-5-14)13(2)19;1-5(2,3)4/h4-11,18H,3,12H2,1-2H3;.
What are the key properties of 1-[4-[(4-ethoxyanilino)methyl]phenyl]ethanone;sulfuryl dichloride?
1-[4-[(4-ethoxyanilino)methyl]phenyl]ethanone;sulfuryl dichloride has a molecular weight of 404.32 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-ethoxyanilino)methyl]phenyl]ethanone;sulfuryl dichloride is sourced from PubChem (CID 175521393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).