4-tert-butyl-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide

C21H22FNO3S — CID 44826565

IUPAC4-tert-butyl-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)N(c2ccc(F)cc2)C2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C21H22FNO3S/c1-21(2,3)16-6-4-15(5-7-16)20(24)23(18-10-8-17(22)9-11-18)19-12-13-27(25,26)14-19/h4-13,19H,14H2,1-3H3
InChIKeyDCIVPYNSNHUNPX-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.08
Rot. Bonds3

About 4-tert-butyl-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide

4-tert-butyl-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide (PubChem CID 44826565) has the molecular formula C21H22FNO3S and a molecular weight of 387.48 g/mol. Its IUPAC name is 4-tert-butyl-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide
PubChem CID44826565
Molecular FormulaC21H22FNO3S
Molecular Weight387.48 g/mol
Exact Mass387.13
IUPAC Name4-tert-butyl-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)N(c2ccc(F)cc2)C2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C21H22FNO3S/c1-21(2,3)16-6-4-15(5-7-16)20(24)23(18-10-8-17(22)9-11-18)19-12-13-27(25,26)14-19/h4-13,19H,14H2,1-3H3
InChIKeyDCIVPYNSNHUNPX-UHFFFAOYSA-N
XLogP4.08
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide?
The IUPAC name of 4-tert-butyl-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide (CID 44826565) is 4-tert-butyl-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide is CC(C)(C)c1ccc(C(=O)N(c2ccc(F)cc2)C2C=CS(=O)(=O)C2)cc1.
What is the InChIKey of 4-tert-butyl-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide?
The InChIKey is DCIVPYNSNHUNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3S/c1-21(2,3)16-6-4-15(5-7-16)20(24)23(18-10-8-17(22)9-11-18)19-12-13-27(25,26)14-19/h4-13,19H,14H2,1-3H3.
What are the key properties of 4-tert-butyl-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide?
4-tert-butyl-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide has a molecular weight of 387.48 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 44826565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).