[(3R,4S)-4-(N-(2-fluorobenzoyl)-4-methylanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate

C25H21F2NO5S — CID 1242746

IUPAC[(3R,4S)-4-(N-(2-fluorobenzoyl)-4-methylanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate
SMILESCc1ccc(N(C(=O)c2ccccc2F)[C@@H]2CS(=O)(=O)C[C@@H]2OC(=O)c2ccccc2F)cc1
InChIInChI=1S/C25H21F2NO5S/c1-16-10-12-17(13-11-16)28(24(29)18-6-2-4-8-20(18)26)22-14-34(31,32)15-23(22)33-25(30)19-7-3-5-9-21(19)27/h2-13,22-23H,14-15H2,1H3/t22-,23+/m1/s1
InChIKeySZGSFRZQXKBMPS-PKTZIBPZSA-N
MW485.51 g/mol
LogP3.94
Rot. Bonds5

About [(3R,4S)-4-(N-(2-fluorobenzoyl)-4-methylanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate

[(3R,4S)-4-(N-(2-fluorobenzoyl)-4-methylanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate (PubChem CID 1242746) has the molecular formula C25H21F2NO5S and a molecular weight of 485.51 g/mol. Its IUPAC name is [(3R,4S)-4-(N-(2-fluorobenzoyl)-4-methylanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate.

Molecular Properties

Compound Name[(3R,4S)-4-(N-(2-fluorobenzoyl)-4-methylanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate
PubChem CID1242746
Molecular FormulaC25H21F2NO5S
Molecular Weight485.51 g/mol
Exact Mass485.11
IUPAC Name[(3R,4S)-4-(N-(2-fluorobenzoyl)-4-methylanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate
SMILESCc1ccc(N(C(=O)c2ccccc2F)[C@@H]2CS(=O)(=O)C[C@@H]2OC(=O)c2ccccc2F)cc1
InChIInChI=1S/C25H21F2NO5S/c1-16-10-12-17(13-11-16)28(24(29)18-6-2-4-8-20(18)26)22-14-34(31,32)15-23(22)33-25(30)19-7-3-5-9-21(19)27/h2-13,22-23H,14-15H2,1H3/t22-,23+/m1/s1
InChIKeySZGSFRZQXKBMPS-PKTZIBPZSA-N
XLogP3.94
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(N-(2-fluorobenzoyl)-4-methylanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate?
The IUPAC name of [(3R,4S)-4-(N-(2-fluorobenzoyl)-4-methylanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate (CID 1242746) is [(3R,4S)-4-(N-(2-fluorobenzoyl)-4-methylanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate.
What is the SMILES notation for [(3R,4S)-4-(N-(2-fluorobenzoyl)-4-methylanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate?
The canonical SMILES for [(3R,4S)-4-(N-(2-fluorobenzoyl)-4-methylanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate is Cc1ccc(N(C(=O)c2ccccc2F)[C@@H]2CS(=O)(=O)C[C@@H]2OC(=O)c2ccccc2F)cc1.
What is the InChIKey of [(3R,4S)-4-(N-(2-fluorobenzoyl)-4-methylanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate?
The InChIKey is SZGSFRZQXKBMPS-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H21F2NO5S/c1-16-10-12-17(13-11-16)28(24(29)18-6-2-4-8-20(18)26)22-14-34(31,32)15-23(22)33-25(30)19-7-3-5-9-21(19)27/h2-13,22-23H,14-15H2,1H3/t22-,23+/m1/s1.
What are the key properties of [(3R,4S)-4-(N-(2-fluorobenzoyl)-4-methylanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate?
[(3R,4S)-4-(N-(2-fluorobenzoyl)-4-methylanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate has a molecular weight of 485.51 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-(N-(2-fluorobenzoyl)-4-methylanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate is sourced from PubChem (CID 1242746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).