(3,5-dibromo-4-fluorophenyl) 3-(N-(3,4-dimethylphenyl)sulfonyl-4-methoxyanilino)propanoate

C24H22Br2FNO5S — CID 166354071

IUPAC(3,5-dibromo-4-fluorophenyl) 3-(N-(3,4-dimethylphenyl)sulfonyl-4-methoxyanilino)propanoate
SMILESCOc1ccc(N(CCC(=O)Oc2cc(Br)c(F)c(Br)c2)S(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C24H22Br2FNO5S/c1-15-4-9-20(12-16(15)2)34(30,31)28(17-5-7-18(32-3)8-6-17)11-10-23(29)33-19-13-21(25)24(27)22(26)14-19/h4-9,12-14H,10-11H2,1-3H3
InChIKeyRBEBOCPZWHBAOU-UHFFFAOYSA-N
MW615.32 g/mol
LogP6.17
Rot. Bonds8

About (3,5-dibromo-4-fluorophenyl) 3-(N-(3,4-dimethylphenyl)sulfonyl-4-methoxyanilino)propanoate

(3,5-dibromo-4-fluorophenyl) 3-(N-(3,4-dimethylphenyl)sulfonyl-4-methoxyanilino)propanoate (PubChem CID 166354071) has the molecular formula C24H22Br2FNO5S and a molecular weight of 615.32 g/mol. Its IUPAC name is (3,5-dibromo-4-fluorophenyl) 3-(N-(3,4-dimethylphenyl)sulfonyl-4-methoxyanilino)propanoate.

Molecular Properties

Compound Name(3,5-dibromo-4-fluorophenyl) 3-(N-(3,4-dimethylphenyl)sulfonyl-4-methoxyanilino)propanoate
PubChem CID166354071
Molecular FormulaC24H22Br2FNO5S
Molecular Weight615.32 g/mol
Exact Mass612.96
IUPAC Name(3,5-dibromo-4-fluorophenyl) 3-(N-(3,4-dimethylphenyl)sulfonyl-4-methoxyanilino)propanoate
SMILESCOc1ccc(N(CCC(=O)Oc2cc(Br)c(F)c(Br)c2)S(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C24H22Br2FNO5S/c1-15-4-9-20(12-16(15)2)34(30,31)28(17-5-7-18(32-3)8-6-17)11-10-23(29)33-19-13-21(25)24(27)22(26)14-19/h4-9,12-14H,10-11H2,1-3H3
InChIKeyRBEBOCPZWHBAOU-UHFFFAOYSA-N
XLogP6.17
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.32
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-dibromo-4-fluorophenyl) 3-(N-(3,4-dimethylphenyl)sulfonyl-4-methoxyanilino)propanoate?
The IUPAC name of (3,5-dibromo-4-fluorophenyl) 3-(N-(3,4-dimethylphenyl)sulfonyl-4-methoxyanilino)propanoate (CID 166354071) is (3,5-dibromo-4-fluorophenyl) 3-(N-(3,4-dimethylphenyl)sulfonyl-4-methoxyanilino)propanoate.
What is the SMILES notation for (3,5-dibromo-4-fluorophenyl) 3-(N-(3,4-dimethylphenyl)sulfonyl-4-methoxyanilino)propanoate?
The canonical SMILES for (3,5-dibromo-4-fluorophenyl) 3-(N-(3,4-dimethylphenyl)sulfonyl-4-methoxyanilino)propanoate is COc1ccc(N(CCC(=O)Oc2cc(Br)c(F)c(Br)c2)S(=O)(=O)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of (3,5-dibromo-4-fluorophenyl) 3-(N-(3,4-dimethylphenyl)sulfonyl-4-methoxyanilino)propanoate?
The InChIKey is RBEBOCPZWHBAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Br2FNO5S/c1-15-4-9-20(12-16(15)2)34(30,31)28(17-5-7-18(32-3)8-6-17)11-10-23(29)33-19-13-21(25)24(27)22(26)14-19/h4-9,12-14H,10-11H2,1-3H3.
What are the key properties of (3,5-dibromo-4-fluorophenyl) 3-(N-(3,4-dimethylphenyl)sulfonyl-4-methoxyanilino)propanoate?
(3,5-dibromo-4-fluorophenyl) 3-(N-(3,4-dimethylphenyl)sulfonyl-4-methoxyanilino)propanoate has a molecular weight of 615.32 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dibromo-4-fluorophenyl) 3-(N-(3,4-dimethylphenyl)sulfonyl-4-methoxyanilino)propanoate is sourced from PubChem (CID 166354071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).