[4-[butanoyl-(4-methylphenyl)sulfonylamino]-2,6-dichlorophenyl] butanoate

C21H23Cl2NO5S — CID 1098499

IUPAC[4-[butanoyl-(4-methylphenyl)sulfonylamino]-2,6-dichlorophenyl] butanoate
SMILESCCCC(=O)Oc1c(Cl)cc(N(C(=O)CCC)S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C21H23Cl2NO5S/c1-4-6-19(25)24(30(27,28)16-10-8-14(3)9-11-16)15-12-17(22)21(18(23)13-15)29-20(26)7-5-2/h8-13H,4-7H2,1-3H3
InChIKeyHFKQSTJNHWOACO-UHFFFAOYSA-N
MW472.39 g/mol
LogP5.53
Rot. Bonds8

About [4-[butanoyl-(4-methylphenyl)sulfonylamino]-2,6-dichlorophenyl] butanoate

[4-[butanoyl-(4-methylphenyl)sulfonylamino]-2,6-dichlorophenyl] butanoate (PubChem CID 1098499) has the molecular formula C21H23Cl2NO5S and a molecular weight of 472.39 g/mol. Its IUPAC name is [4-[butanoyl-(4-methylphenyl)sulfonylamino]-2,6-dichlorophenyl] butanoate.

Molecular Properties

Compound Name[4-[butanoyl-(4-methylphenyl)sulfonylamino]-2,6-dichlorophenyl] butanoate
PubChem CID1098499
Molecular FormulaC21H23Cl2NO5S
Molecular Weight472.39 g/mol
Exact Mass471.07
IUPAC Name[4-[butanoyl-(4-methylphenyl)sulfonylamino]-2,6-dichlorophenyl] butanoate
SMILESCCCC(=O)Oc1c(Cl)cc(N(C(=O)CCC)S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C21H23Cl2NO5S/c1-4-6-19(25)24(30(27,28)16-10-8-14(3)9-11-16)15-12-17(22)21(18(23)13-15)29-20(26)7-5-2/h8-13H,4-7H2,1-3H3
InChIKeyHFKQSTJNHWOACO-UHFFFAOYSA-N
XLogP5.53
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.39
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[butanoyl-(4-methylphenyl)sulfonylamino]-2,6-dichlorophenyl] butanoate?
The IUPAC name of [4-[butanoyl-(4-methylphenyl)sulfonylamino]-2,6-dichlorophenyl] butanoate (CID 1098499) is [4-[butanoyl-(4-methylphenyl)sulfonylamino]-2,6-dichlorophenyl] butanoate.
What is the SMILES notation for [4-[butanoyl-(4-methylphenyl)sulfonylamino]-2,6-dichlorophenyl] butanoate?
The canonical SMILES for [4-[butanoyl-(4-methylphenyl)sulfonylamino]-2,6-dichlorophenyl] butanoate is CCCC(=O)Oc1c(Cl)cc(N(C(=O)CCC)S(=O)(=O)c2ccc(C)cc2)cc1Cl.
What is the InChIKey of [4-[butanoyl-(4-methylphenyl)sulfonylamino]-2,6-dichlorophenyl] butanoate?
The InChIKey is HFKQSTJNHWOACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NO5S/c1-4-6-19(25)24(30(27,28)16-10-8-14(3)9-11-16)15-12-17(22)21(18(23)13-15)29-20(26)7-5-2/h8-13H,4-7H2,1-3H3.
What are the key properties of [4-[butanoyl-(4-methylphenyl)sulfonylamino]-2,6-dichlorophenyl] butanoate?
[4-[butanoyl-(4-methylphenyl)sulfonylamino]-2,6-dichlorophenyl] butanoate has a molecular weight of 472.39 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[butanoyl-(4-methylphenyl)sulfonylamino]-2,6-dichlorophenyl] butanoate is sourced from PubChem (CID 1098499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).