5-(3,4-dichloroanilino)-1-[4-(methylsulfonylmethyl)phenoxy]pentan-2-one

C19H21Cl2NO4S — CID 58328934

IUPAC5-(3,4-dichloroanilino)-1-[4-(methylsulfonylmethyl)phenoxy]pentan-2-one
SMILESCS(=O)(=O)Cc1ccc(OCC(=O)CCCNc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C19H21Cl2NO4S/c1-27(24,25)13-14-4-7-17(8-5-14)26-12-16(23)3-2-10-22-15-6-9-18(20)19(21)11-15/h4-9,11,22H,2-3,10,12-13H2,1H3
InChIKeyWDLAVQBSOQZMAK-UHFFFAOYSA-N
MW430.35 g/mol
LogP4.38
Rot. Bonds10

About 5-(3,4-dichloroanilino)-1-[4-(methylsulfonylmethyl)phenoxy]pentan-2-one

5-(3,4-dichloroanilino)-1-[4-(methylsulfonylmethyl)phenoxy]pentan-2-one (PubChem CID 58328934) has the molecular formula C19H21Cl2NO4S and a molecular weight of 430.35 g/mol. Its IUPAC name is 5-(3,4-dichloroanilino)-1-[4-(methylsulfonylmethyl)phenoxy]pentan-2-one.

Molecular Properties

Compound Name5-(3,4-dichloroanilino)-1-[4-(methylsulfonylmethyl)phenoxy]pentan-2-one
PubChem CID58328934
Molecular FormulaC19H21Cl2NO4S
Molecular Weight430.35 g/mol
Exact Mass429.06
IUPAC Name5-(3,4-dichloroanilino)-1-[4-(methylsulfonylmethyl)phenoxy]pentan-2-one
SMILESCS(=O)(=O)Cc1ccc(OCC(=O)CCCNc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C19H21Cl2NO4S/c1-27(24,25)13-14-4-7-17(8-5-14)26-12-16(23)3-2-10-22-15-6-9-18(20)19(21)11-15/h4-9,11,22H,2-3,10,12-13H2,1H3
InChIKeyWDLAVQBSOQZMAK-UHFFFAOYSA-N
XLogP4.38
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-(3,4-dichloroanilino)-1-[4-(methylsulfonylmethyl)phenoxy]pentan-2-one?
The IUPAC name of 5-(3,4-dichloroanilino)-1-[4-(methylsulfonylmethyl)phenoxy]pentan-2-one (CID 58328934) is 5-(3,4-dichloroanilino)-1-[4-(methylsulfonylmethyl)phenoxy]pentan-2-one.
What is the SMILES notation for 5-(3,4-dichloroanilino)-1-[4-(methylsulfonylmethyl)phenoxy]pentan-2-one?
The canonical SMILES for 5-(3,4-dichloroanilino)-1-[4-(methylsulfonylmethyl)phenoxy]pentan-2-one is CS(=O)(=O)Cc1ccc(OCC(=O)CCCNc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 5-(3,4-dichloroanilino)-1-[4-(methylsulfonylmethyl)phenoxy]pentan-2-one?
The InChIKey is WDLAVQBSOQZMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO4S/c1-27(24,25)13-14-4-7-17(8-5-14)26-12-16(23)3-2-10-22-15-6-9-18(20)19(21)11-15/h4-9,11,22H,2-3,10,12-13H2,1H3.
What are the key properties of 5-(3,4-dichloroanilino)-1-[4-(methylsulfonylmethyl)phenoxy]pentan-2-one?
5-(3,4-dichloroanilino)-1-[4-(methylsulfonylmethyl)phenoxy]pentan-2-one has a molecular weight of 430.35 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichloroanilino)-1-[4-(methylsulfonylmethyl)phenoxy]pentan-2-one is sourced from PubChem (CID 58328934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).