2-(4-acetyl-3-fluorophenyl)-N-tert-butylbenzenesulfinamide

C18H20FNO2S — CID 137396161

IUPAC2-(4-acetyl-3-fluorophenyl)-N-tert-butylbenzenesulfinamide
SMILESCC(=O)c1ccc(-c2ccccc2S(=O)NC(C)(C)C)cc1F
InChIInChI=1S/C18H20FNO2S/c1-12(21)14-10-9-13(11-16(14)19)15-7-5-6-8-17(15)23(22)20-18(2,3)4/h5-11,20H,1-4H3
InChIKeyRKWHCUFWUSITMN-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.11
Rot. Bonds4

About 2-(4-acetyl-3-fluorophenyl)-N-tert-butylbenzenesulfinamide

2-(4-acetyl-3-fluorophenyl)-N-tert-butylbenzenesulfinamide (PubChem CID 137396161) has the molecular formula C18H20FNO2S and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-(4-acetyl-3-fluorophenyl)-N-tert-butylbenzenesulfinamide.

Molecular Properties

Compound Name2-(4-acetyl-3-fluorophenyl)-N-tert-butylbenzenesulfinamide
PubChem CID137396161
Molecular FormulaC18H20FNO2S
Molecular Weight333.43 g/mol
Exact Mass333.12
IUPAC Name2-(4-acetyl-3-fluorophenyl)-N-tert-butylbenzenesulfinamide
SMILESCC(=O)c1ccc(-c2ccccc2S(=O)NC(C)(C)C)cc1F
InChIInChI=1S/C18H20FNO2S/c1-12(21)14-10-9-13(11-16(14)19)15-7-5-6-8-17(15)23(22)20-18(2,3)4/h5-11,20H,1-4H3
InChIKeyRKWHCUFWUSITMN-UHFFFAOYSA-N
XLogP4.11
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-3-fluorophenyl)-N-tert-butylbenzenesulfinamide?
The IUPAC name of 2-(4-acetyl-3-fluorophenyl)-N-tert-butylbenzenesulfinamide (CID 137396161) is 2-(4-acetyl-3-fluorophenyl)-N-tert-butylbenzenesulfinamide.
What is the SMILES notation for 2-(4-acetyl-3-fluorophenyl)-N-tert-butylbenzenesulfinamide?
The canonical SMILES for 2-(4-acetyl-3-fluorophenyl)-N-tert-butylbenzenesulfinamide is CC(=O)c1ccc(-c2ccccc2S(=O)NC(C)(C)C)cc1F.
What is the InChIKey of 2-(4-acetyl-3-fluorophenyl)-N-tert-butylbenzenesulfinamide?
The InChIKey is RKWHCUFWUSITMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO2S/c1-12(21)14-10-9-13(11-16(14)19)15-7-5-6-8-17(15)23(22)20-18(2,3)4/h5-11,20H,1-4H3.
What are the key properties of 2-(4-acetyl-3-fluorophenyl)-N-tert-butylbenzenesulfinamide?
2-(4-acetyl-3-fluorophenyl)-N-tert-butylbenzenesulfinamide has a molecular weight of 333.43 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-3-fluorophenyl)-N-tert-butylbenzenesulfinamide is sourced from PubChem (CID 137396161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).