[4-[(4-chlorobenzoyl)-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] 4-chlorobenzoate

C30H18Cl2FNO5S — CID 4049775

IUPAC[4-[(4-chlorobenzoyl)-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] 4-chlorobenzoate
SMILESO=C(Oc1ccc(N(C(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(F)cc2)c2ccccc12)c1ccc(Cl)cc1
InChIInChI=1S/C30H18Cl2FNO5S/c31-21-9-5-19(6-10-21)29(35)34(40(37,38)24-15-13-23(33)14-16-24)27-17-18-28(26-4-2-1-3-25(26)27)39-30(36)20-7-11-22(32)12-8-20/h1-18H
InChIKeyCUCBSXTXYCXEOR-UHFFFAOYSA-N
MW594.45 g/mol
LogP7.54
Rot. Bonds6

About [4-[(4-chlorobenzoyl)-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] 4-chlorobenzoate

[4-[(4-chlorobenzoyl)-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] 4-chlorobenzoate (PubChem CID 4049775) has the molecular formula C30H18Cl2FNO5S and a molecular weight of 594.45 g/mol. Its IUPAC name is [4-[(4-chlorobenzoyl)-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-[(4-chlorobenzoyl)-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] 4-chlorobenzoate
PubChem CID4049775
Molecular FormulaC30H18Cl2FNO5S
Molecular Weight594.45 g/mol
Exact Mass593.03
IUPAC Name[4-[(4-chlorobenzoyl)-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] 4-chlorobenzoate
SMILESO=C(Oc1ccc(N(C(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(F)cc2)c2ccccc12)c1ccc(Cl)cc1
InChIInChI=1S/C30H18Cl2FNO5S/c31-21-9-5-19(6-10-21)29(35)34(40(37,38)24-15-13-23(33)14-16-24)27-17-18-28(26-4-2-1-3-25(26)27)39-30(36)20-7-11-22(32)12-8-20/h1-18H
InChIKeyCUCBSXTXYCXEOR-UHFFFAOYSA-N
XLogP7.54
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.45
LogP ≤ 57.54
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-[(4-chlorobenzoyl)-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] 4-chlorobenzoate?
The IUPAC name of [4-[(4-chlorobenzoyl)-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] 4-chlorobenzoate (CID 4049775) is [4-[(4-chlorobenzoyl)-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] 4-chlorobenzoate.
What is the SMILES notation for [4-[(4-chlorobenzoyl)-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] 4-chlorobenzoate?
The canonical SMILES for [4-[(4-chlorobenzoyl)-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] 4-chlorobenzoate is O=C(Oc1ccc(N(C(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(F)cc2)c2ccccc12)c1ccc(Cl)cc1.
What is the InChIKey of [4-[(4-chlorobenzoyl)-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] 4-chlorobenzoate?
The InChIKey is CUCBSXTXYCXEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18Cl2FNO5S/c31-21-9-5-19(6-10-21)29(35)34(40(37,38)24-15-13-23(33)14-16-24)27-17-18-28(26-4-2-1-3-25(26)27)39-30(36)20-7-11-22(32)12-8-20/h1-18H.
What are the key properties of [4-[(4-chlorobenzoyl)-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] 4-chlorobenzoate?
[4-[(4-chlorobenzoyl)-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] 4-chlorobenzoate has a molecular weight of 594.45 g/mol, XLogP of 7.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorobenzoyl)-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] 4-chlorobenzoate is sourced from PubChem (CID 4049775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).