[4-[butanoyl-(4-methylphenyl)sulfonylamino]-2-chloronaphthalen-1-yl] butanoate

C25H26ClNO5S — CID 3525714

IUPAC[4-[butanoyl-(4-methylphenyl)sulfonylamino]-2-chloronaphthalen-1-yl] butanoate
SMILESCCCC(=O)Oc1c(Cl)cc(N(C(=O)CCC)S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C25H26ClNO5S/c1-4-8-23(28)27(33(30,31)18-14-12-17(3)13-15-18)22-16-21(26)25(32-24(29)9-5-2)20-11-7-6-10-19(20)22/h6-7,10-16H,4-5,8-9H2,1-3H3
InChIKeyGOPOSBLNMCHPTB-UHFFFAOYSA-N
MW488.01 g/mol
LogP6.03
Rot. Bonds8

About [4-[butanoyl-(4-methylphenyl)sulfonylamino]-2-chloronaphthalen-1-yl] butanoate

[4-[butanoyl-(4-methylphenyl)sulfonylamino]-2-chloronaphthalen-1-yl] butanoate (PubChem CID 3525714) has the molecular formula C25H26ClNO5S and a molecular weight of 488.01 g/mol. Its IUPAC name is [4-[butanoyl-(4-methylphenyl)sulfonylamino]-2-chloronaphthalen-1-yl] butanoate.

Molecular Properties

Compound Name[4-[butanoyl-(4-methylphenyl)sulfonylamino]-2-chloronaphthalen-1-yl] butanoate
PubChem CID3525714
Molecular FormulaC25H26ClNO5S
Molecular Weight488.01 g/mol
Exact Mass487.12
IUPAC Name[4-[butanoyl-(4-methylphenyl)sulfonylamino]-2-chloronaphthalen-1-yl] butanoate
SMILESCCCC(=O)Oc1c(Cl)cc(N(C(=O)CCC)S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C25H26ClNO5S/c1-4-8-23(28)27(33(30,31)18-14-12-17(3)13-15-18)22-16-21(26)25(32-24(29)9-5-2)20-11-7-6-10-19(20)22/h6-7,10-16H,4-5,8-9H2,1-3H3
InChIKeyGOPOSBLNMCHPTB-UHFFFAOYSA-N
XLogP6.03
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.01
LogP ≤ 56.03
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-chloronaphthalen-1-yl] butanoate?
The IUPAC name of [4-[butanoyl-(4-methylphenyl)sulfonylamino]-2-chloronaphthalen-1-yl] butanoate (CID 3525714) is [4-[butanoyl-(4-methylphenyl)sulfonylamino]-2-chloronaphthalen-1-yl] butanoate.
What is the SMILES notation for [4-[butanoyl-(4-methylphenyl)sulfonylamino]-2-chloronaphthalen-1-yl] butanoate?
The canonical SMILES for [4-[butanoyl-(4-methylphenyl)sulfonylamino]-2-chloronaphthalen-1-yl] butanoate is CCCC(=O)Oc1c(Cl)cc(N(C(=O)CCC)S(=O)(=O)c2ccc(C)cc2)c2ccccc12.
What is the InChIKey of [4-[butanoyl-(4-methylphenyl)sulfonylamino]-2-chloronaphthalen-1-yl] butanoate?
The InChIKey is GOPOSBLNMCHPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO5S/c1-4-8-23(28)27(33(30,31)18-14-12-17(3)13-15-18)22-16-21(26)25(32-24(29)9-5-2)20-11-7-6-10-19(20)22/h6-7,10-16H,4-5,8-9H2,1-3H3.
What are the key properties of [4-[butanoyl-(4-methylphenyl)sulfonylamino]-2-chloronaphthalen-1-yl] butanoate?
[4-[butanoyl-(4-methylphenyl)sulfonylamino]-2-chloronaphthalen-1-yl] butanoate has a molecular weight of 488.01 g/mol, XLogP of 6.03, 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-chloronaphthalen-1-yl] butanoate is sourced from PubChem (CID 3525714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).