2-(4-bromo-2-fluoroanilino)-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide

C18H24BrFN2O3S — CID 42919593

IUPAC2-(4-bromo-2-fluoroanilino)-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(CNc1ccc(Br)cc1F)N(C1CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H24BrFN2O3S/c19-13-6-7-17(16(20)10-13)21-11-18(23)22(14-4-2-1-3-5-14)15-8-9-26(24,25)12-15/h6-7,10,14-15,21H,1-5,8-9,11-12H2
InChIKeyUANUTHWWWQIYJQ-UHFFFAOYSA-N
MW447.37 g/mol
LogP3.35
Rot. Bonds5

About 2-(4-bromo-2-fluoroanilino)-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide

2-(4-bromo-2-fluoroanilino)-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 42919593) has the molecular formula C18H24BrFN2O3S and a molecular weight of 447.37 g/mol. Its IUPAC name is 2-(4-bromo-2-fluoroanilino)-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-fluoroanilino)-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID42919593
Molecular FormulaC18H24BrFN2O3S
Molecular Weight447.37 g/mol
Exact Mass446.07
IUPAC Name2-(4-bromo-2-fluoroanilino)-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(CNc1ccc(Br)cc1F)N(C1CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H24BrFN2O3S/c19-13-6-7-17(16(20)10-13)21-11-18(23)22(14-4-2-1-3-5-14)15-8-9-26(24,25)12-15/h6-7,10,14-15,21H,1-5,8-9,11-12H2
InChIKeyUANUTHWWWQIYJQ-UHFFFAOYSA-N
XLogP3.35
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluoroanilino)-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-(4-bromo-2-fluoroanilino)-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide (CID 42919593) is 2-(4-bromo-2-fluoroanilino)-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-(4-bromo-2-fluoroanilino)-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-(4-bromo-2-fluoroanilino)-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide is O=C(CNc1ccc(Br)cc1F)N(C1CCCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-bromo-2-fluoroanilino)-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is UANUTHWWWQIYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrFN2O3S/c19-13-6-7-17(16(20)10-13)21-11-18(23)22(14-4-2-1-3-5-14)15-8-9-26(24,25)12-15/h6-7,10,14-15,21H,1-5,8-9,11-12H2.
What are the key properties of 2-(4-bromo-2-fluoroanilino)-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide?
2-(4-bromo-2-fluoroanilino)-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 447.37 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluoroanilino)-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 42919593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).