[4-(N-benzoyl-4-methylanilino)-1,1-dioxothiolan-3-yl] benzoate

C25H23NO5S — CID 4624063

IUPAC[4-(N-benzoyl-4-methylanilino)-1,1-dioxothiolan-3-yl] benzoate
SMILESCc1ccc(N(C(=O)c2ccccc2)C2CS(=O)(=O)CC2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H23NO5S/c1-18-12-14-21(15-13-18)26(24(27)19-8-4-2-5-9-19)22-16-32(29,30)17-23(22)31-25(28)20-10-6-3-7-11-20/h2-15,22-23H,16-17H2,1H3
InChIKeyBUJCHVLKNJBRLM-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.66
Rot. Bonds5

About [4-(N-benzoyl-4-methylanilino)-1,1-dioxothiolan-3-yl] benzoate

[4-(N-benzoyl-4-methylanilino)-1,1-dioxothiolan-3-yl] benzoate (PubChem CID 4624063) has the molecular formula C25H23NO5S and a molecular weight of 449.53 g/mol. Its IUPAC name is [4-(N-benzoyl-4-methylanilino)-1,1-dioxothiolan-3-yl] benzoate.

Molecular Properties

Compound Name[4-(N-benzoyl-4-methylanilino)-1,1-dioxothiolan-3-yl] benzoate
PubChem CID4624063
Molecular FormulaC25H23NO5S
Molecular Weight449.53 g/mol
Exact Mass449.13
IUPAC Name[4-(N-benzoyl-4-methylanilino)-1,1-dioxothiolan-3-yl] benzoate
SMILESCc1ccc(N(C(=O)c2ccccc2)C2CS(=O)(=O)CC2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H23NO5S/c1-18-12-14-21(15-13-18)26(24(27)19-8-4-2-5-9-19)22-16-32(29,30)17-23(22)31-25(28)20-10-6-3-7-11-20/h2-15,22-23H,16-17H2,1H3
InChIKeyBUJCHVLKNJBRLM-UHFFFAOYSA-N
XLogP3.66
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(N-benzoyl-4-methylanilino)-1,1-dioxothiolan-3-yl] benzoate?
The IUPAC name of [4-(N-benzoyl-4-methylanilino)-1,1-dioxothiolan-3-yl] benzoate (CID 4624063) is [4-(N-benzoyl-4-methylanilino)-1,1-dioxothiolan-3-yl] benzoate.
What is the SMILES notation for [4-(N-benzoyl-4-methylanilino)-1,1-dioxothiolan-3-yl] benzoate?
The canonical SMILES for [4-(N-benzoyl-4-methylanilino)-1,1-dioxothiolan-3-yl] benzoate is Cc1ccc(N(C(=O)c2ccccc2)C2CS(=O)(=O)CC2OC(=O)c2ccccc2)cc1.
What is the InChIKey of [4-(N-benzoyl-4-methylanilino)-1,1-dioxothiolan-3-yl] benzoate?
The InChIKey is BUJCHVLKNJBRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5S/c1-18-12-14-21(15-13-18)26(24(27)19-8-4-2-5-9-19)22-16-32(29,30)17-23(22)31-25(28)20-10-6-3-7-11-20/h2-15,22-23H,16-17H2,1H3.
What are the key properties of [4-(N-benzoyl-4-methylanilino)-1,1-dioxothiolan-3-yl] benzoate?
[4-(N-benzoyl-4-methylanilino)-1,1-dioxothiolan-3-yl] benzoate has a molecular weight of 449.53 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-benzoyl-4-methylanilino)-1,1-dioxothiolan-3-yl] benzoate is sourced from PubChem (CID 4624063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).