2-(4-chlorophenyl)sulfinyl-N-(4-cyclohexa-1,5-dien-1-ylboret-2-yl)-2-methylpropanamide

C19H19BClNO2S — CID 70666039

IUPAC2-(4-chlorophenyl)sulfinyl-N-(4-cyclohexa-1,5-dien-1-ylboret-2-yl)-2-methylpropanamide
SMILESCC(C)(C(=O)NC1=BC(C2=CCCC=C2)=C1)S(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H19BClNO2S/c1-19(2,25(24)15-10-8-14(21)9-11-15)18(23)22-17-12-16(20-17)13-6-4-3-5-7-13/h4,6-12H,3,5H2,1-2H3,(H,22,23)
InChIKeyZRRSNYCXIYJJTI-UHFFFAOYSA-N
MW371.70 g/mol
LogP3.35
Rot. Bonds5

About 2-(4-chlorophenyl)sulfinyl-N-(4-cyclohexa-1,5-dien-1-ylboret-2-yl)-2-methylpropanamide

2-(4-chlorophenyl)sulfinyl-N-(4-cyclohexa-1,5-dien-1-ylboret-2-yl)-2-methylpropanamide (PubChem CID 70666039) has the molecular formula C19H19BClNO2S and a molecular weight of 371.70 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfinyl-N-(4-cyclohexa-1,5-dien-1-ylboret-2-yl)-2-methylpropanamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfinyl-N-(4-cyclohexa-1,5-dien-1-ylboret-2-yl)-2-methylpropanamide
PubChem CID70666039
Molecular FormulaC19H19BClNO2S
Molecular Weight371.70 g/mol
Exact Mass371.09
IUPAC Name2-(4-chlorophenyl)sulfinyl-N-(4-cyclohexa-1,5-dien-1-ylboret-2-yl)-2-methylpropanamide
SMILESCC(C)(C(=O)NC1=BC(C2=CCCC=C2)=C1)S(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H19BClNO2S/c1-19(2,25(24)15-10-8-14(21)9-11-15)18(23)22-17-12-16(20-17)13-6-4-3-5-7-13/h4,6-12H,3,5H2,1-2H3,(H,22,23)
InChIKeyZRRSNYCXIYJJTI-UHFFFAOYSA-N
XLogP3.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.70
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfinyl-N-(4-cyclohexa-1,5-dien-1-ylboret-2-yl)-2-methylpropanamide?
The IUPAC name of 2-(4-chlorophenyl)sulfinyl-N-(4-cyclohexa-1,5-dien-1-ylboret-2-yl)-2-methylpropanamide (CID 70666039) is 2-(4-chlorophenyl)sulfinyl-N-(4-cyclohexa-1,5-dien-1-ylboret-2-yl)-2-methylpropanamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfinyl-N-(4-cyclohexa-1,5-dien-1-ylboret-2-yl)-2-methylpropanamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfinyl-N-(4-cyclohexa-1,5-dien-1-ylboret-2-yl)-2-methylpropanamide is CC(C)(C(=O)NC1=BC(C2=CCCC=C2)=C1)S(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfinyl-N-(4-cyclohexa-1,5-dien-1-ylboret-2-yl)-2-methylpropanamide?
The InChIKey is ZRRSNYCXIYJJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BClNO2S/c1-19(2,25(24)15-10-8-14(21)9-11-15)18(23)22-17-12-16(20-17)13-6-4-3-5-7-13/h4,6-12H,3,5H2,1-2H3,(H,22,23).
What are the key properties of 2-(4-chlorophenyl)sulfinyl-N-(4-cyclohexa-1,5-dien-1-ylboret-2-yl)-2-methylpropanamide?
2-(4-chlorophenyl)sulfinyl-N-(4-cyclohexa-1,5-dien-1-ylboret-2-yl)-2-methylpropanamide has a molecular weight of 371.70 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfinyl-N-(4-cyclohexa-1,5-dien-1-ylboret-2-yl)-2-methylpropanamide is sourced from PubChem (CID 70666039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).