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

C24H25NO5S — CID 1381617

IUPAC[2-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate
SMILESCCCC(=O)Oc1ccccc1N(C(=O)CCC)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C24H25NO5S/c1-3-9-23(26)25(21-13-7-8-14-22(21)30-24(27)10-4-2)31(28,29)20-16-15-18-11-5-6-12-19(18)17-20/h5-8,11-17H,3-4,9-10H2,1-2H3
InChIKeyRPMBMLGMTZBLBU-UHFFFAOYSA-N
MW439.53 g/mol
LogP5.07
Rot. Bonds8

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

[2-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate (PubChem CID 1381617) has the molecular formula C24H25NO5S and a molecular weight of 439.53 g/mol. Its IUPAC name is [2-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate.

Molecular Properties

Compound Name[2-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate
PubChem CID1381617
Molecular FormulaC24H25NO5S
Molecular Weight439.53 g/mol
Exact Mass439.15
IUPAC Name[2-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate
SMILESCCCC(=O)Oc1ccccc1N(C(=O)CCC)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C24H25NO5S/c1-3-9-23(26)25(21-13-7-8-14-22(21)30-24(27)10-4-2)31(28,29)20-16-15-18-11-5-6-12-19(18)17-20/h5-8,11-17H,3-4,9-10H2,1-2H3
InChIKeyRPMBMLGMTZBLBU-UHFFFAOYSA-N
XLogP5.07
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.53
LogP ≤ 55.07
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-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate?
The IUPAC name of [2-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate (CID 1381617) is [2-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate.
What is the SMILES notation for [2-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate?
The canonical SMILES for [2-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate is CCCC(=O)Oc1ccccc1N(C(=O)CCC)S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of [2-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate?
The InChIKey is RPMBMLGMTZBLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5S/c1-3-9-23(26)25(21-13-7-8-14-22(21)30-24(27)10-4-2)31(28,29)20-16-15-18-11-5-6-12-19(18)17-20/h5-8,11-17H,3-4,9-10H2,1-2H3.
What are the key properties of [2-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate?
[2-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate has a molecular weight of 439.53 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[butanoyl(naphthalen-2-ylsulfonyl)amino]phenyl] butanoate is sourced from PubChem (CID 1381617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).