6-chloro-2-(2,2-difluoroethylamino)-N'-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide

C16H23BClF2N3O4S — CID 142466404

IUPAC6-chloro-2-(2,2-difluoroethylamino)-N'-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide
SMILESCC1(C)OB(c2ccc(Cl)c(/C(N)=N/S(C)(=O)=O)c2NCC(F)F)OC1(C)C
InChIInChI=1S/C16H23BClF2N3O4S/c1-15(2)16(3,4)27-17(26-15)9-6-7-10(18)12(13(9)22-8-11(19)20)14(21)23-28(5,24)25/h6-7,11,22H,8H2,1-5H3,(H2,21,23)
InChIKeyOMKYEPCGKDAHNC-UHFFFAOYSA-N
MW437.71 g/mol
LogP1.98
Rot. Bonds6

About 6-chloro-2-(2,2-difluoroethylamino)-N'-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide

6-chloro-2-(2,2-difluoroethylamino)-N'-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide (PubChem CID 142466404) has the molecular formula C16H23BClF2N3O4S and a molecular weight of 437.71 g/mol. Its IUPAC name is 6-chloro-2-(2,2-difluoroethylamino)-N'-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide.

Molecular Properties

Compound Name6-chloro-2-(2,2-difluoroethylamino)-N'-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide
PubChem CID142466404
Molecular FormulaC16H23BClF2N3O4S
Molecular Weight437.71 g/mol
Exact Mass437.12
IUPAC Name6-chloro-2-(2,2-difluoroethylamino)-N'-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide
SMILESCC1(C)OB(c2ccc(Cl)c(/C(N)=N/S(C)(=O)=O)c2NCC(F)F)OC1(C)C
InChIInChI=1S/C16H23BClF2N3O4S/c1-15(2)16(3,4)27-17(26-15)9-6-7-10(18)12(13(9)22-8-11(19)20)14(21)23-28(5,24)25/h6-7,11,22H,8H2,1-5H3,(H2,21,23)
InChIKeyOMKYEPCGKDAHNC-UHFFFAOYSA-N
XLogP1.98
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.71
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(2,2-difluoroethylamino)-N'-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide?
The IUPAC name of 6-chloro-2-(2,2-difluoroethylamino)-N'-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide (CID 142466404) is 6-chloro-2-(2,2-difluoroethylamino)-N'-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide.
What is the SMILES notation for 6-chloro-2-(2,2-difluoroethylamino)-N'-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide?
The canonical SMILES for 6-chloro-2-(2,2-difluoroethylamino)-N'-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide is CC1(C)OB(c2ccc(Cl)c(/C(N)=N/S(C)(=O)=O)c2NCC(F)F)OC1(C)C.
What is the InChIKey of 6-chloro-2-(2,2-difluoroethylamino)-N'-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide?
The InChIKey is OMKYEPCGKDAHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BClF2N3O4S/c1-15(2)16(3,4)27-17(26-15)9-6-7-10(18)12(13(9)22-8-11(19)20)14(21)23-28(5,24)25/h6-7,11,22H,8H2,1-5H3,(H2,21,23).
What are the key properties of 6-chloro-2-(2,2-difluoroethylamino)-N'-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide?
6-chloro-2-(2,2-difluoroethylamino)-N'-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide has a molecular weight of 437.71 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(2,2-difluoroethylamino)-N'-methylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide is sourced from PubChem (CID 142466404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).