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

C24H24ClNO5S — CID 1098525

IUPAC[4-[butanoyl(naphthalen-2-ylsulfonyl)amino]-2-chlorophenyl] butanoate
SMILESCCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2ccc3ccccc3c2)cc1Cl
InChIInChI=1S/C24H24ClNO5S/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
InChIKeyNETOOFXEZXCITM-UHFFFAOYSA-N
MW473.98 g/mol
LogP5.72
Rot. Bonds8

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

[4-[butanoyl(naphthalen-2-ylsulfonyl)amino]-2-chlorophenyl] butanoate (PubChem CID 1098525) has the molecular formula C24H24ClNO5S and a molecular weight of 473.98 g/mol. Its IUPAC name is [4-[butanoyl(naphthalen-2-ylsulfonyl)amino]-2-chlorophenyl] butanoate.

Molecular Properties

Compound Name[4-[butanoyl(naphthalen-2-ylsulfonyl)amino]-2-chlorophenyl] butanoate
PubChem CID1098525
Molecular FormulaC24H24ClNO5S
Molecular Weight473.98 g/mol
Exact Mass473.11
IUPAC Name[4-[butanoyl(naphthalen-2-ylsulfonyl)amino]-2-chlorophenyl] butanoate
SMILESCCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2ccc3ccccc3c2)cc1Cl
InChIInChI=1S/C24H24ClNO5S/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
InChIKeyNETOOFXEZXCITM-UHFFFAOYSA-N
XLogP5.72
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.98
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[butanoyl(naphthalen-2-ylsulfonyl)amino]-2-chlorophenyl] butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[butanoyl(naphthalen-2-ylsulfonyl)amino]-2-chlorophenyl] butanoate?
The IUPAC name of [4-[butanoyl(naphthalen-2-ylsulfonyl)amino]-2-chlorophenyl] butanoate (CID 1098525) is [4-[butanoyl(naphthalen-2-ylsulfonyl)amino]-2-chlorophenyl] butanoate.
What is the SMILES notation for [4-[butanoyl(naphthalen-2-ylsulfonyl)amino]-2-chlorophenyl] butanoate?
The canonical SMILES for [4-[butanoyl(naphthalen-2-ylsulfonyl)amino]-2-chlorophenyl] butanoate is CCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2ccc3ccccc3c2)cc1Cl.
What is the InChIKey of [4-[butanoyl(naphthalen-2-ylsulfonyl)amino]-2-chlorophenyl] butanoate?
The InChIKey is NETOOFXEZXCITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO5S/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 [4-[butanoyl(naphthalen-2-ylsulfonyl)amino]-2-chlorophenyl] butanoate?
[4-[butanoyl(naphthalen-2-ylsulfonyl)amino]-2-chlorophenyl] butanoate has a molecular weight of 473.98 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[butanoyl(naphthalen-2-ylsulfonyl)amino]-2-chlorophenyl] butanoate is sourced from PubChem (CID 1098525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).