[2-bromo-4-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate

C24H24BrNO5S — CID 1098526

IUPAC[2-bromo-4-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2ccc3ccccc3c2)cc1Br
InChIInChI=1S/C24H24BrNO5S/c1-3-7-23(27)26(19-12-14-22(21(25)16-19)31-24(28)8-4-2)32(29,30)20-13-11-17-9-5-6-10-18(17)15-20/h5-6,9-16H,3-4,7-8H2,1-2H3
InChIKeyZDQQYPWETUZEND-UHFFFAOYSA-N
MW518.43 g/mol
LogP5.83
Rot. Bonds8

About [2-bromo-4-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate

[2-bromo-4-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate (PubChem CID 1098526) has the molecular formula C24H24BrNO5S and a molecular weight of 518.43 g/mol. Its IUPAC name is [2-bromo-4-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate.

Molecular Properties

Compound Name[2-bromo-4-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate
PubChem CID1098526
Molecular FormulaC24H24BrNO5S
Molecular Weight518.43 g/mol
Exact Mass517.06
IUPAC Name[2-bromo-4-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2ccc3ccccc3c2)cc1Br
InChIInChI=1S/C24H24BrNO5S/c1-3-7-23(27)26(19-12-14-22(21(25)16-19)31-24(28)8-4-2)32(29,30)20-13-11-17-9-5-6-10-18(17)15-20/h5-6,9-16H,3-4,7-8H2,1-2H3
InChIKeyZDQQYPWETUZEND-UHFFFAOYSA-N
XLogP5.83
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.43
LogP ≤ 55.83
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 [2-bromo-4-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate?
The IUPAC name of [2-bromo-4-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate (CID 1098526) is [2-bromo-4-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate.
What is the SMILES notation for [2-bromo-4-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate?
The canonical SMILES for [2-bromo-4-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate is CCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2ccc3ccccc3c2)cc1Br.
What is the InChIKey of [2-bromo-4-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate?
The InChIKey is ZDQQYPWETUZEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrNO5S/c1-3-7-23(27)26(19-12-14-22(21(25)16-19)31-24(28)8-4-2)32(29,30)20-13-11-17-9-5-6-10-18(17)15-20/h5-6,9-16H,3-4,7-8H2,1-2H3.
What are the key properties of [2-bromo-4-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate?
[2-bromo-4-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate has a molecular weight of 518.43 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate is sourced from PubChem (CID 1098526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).