N-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide

C14H19BN2O4S — CID 166140187

IUPACN-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
SMILESCC1(C)OB(c2ccc(NS(C)(=O)=O)c(C#N)c2)OC1(C)C
InChIInChI=1S/C14H19BN2O4S/c1-13(2)14(3,4)21-15(20-13)11-6-7-12(10(8-11)9-16)17-22(5,18)19/h6-8,17H,1-5H3
InChIKeyRULKWTFMFDNART-UHFFFAOYSA-N
MW322.20 g/mol
LogP1.23
Rot. Bonds3

About N-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide

N-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide (PubChem CID 166140187) has the molecular formula C14H19BN2O4S and a molecular weight of 322.20 g/mol. Its IUPAC name is N-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
PubChem CID166140187
Molecular FormulaC14H19BN2O4S
Molecular Weight322.20 g/mol
Exact Mass322.12
IUPAC NameN-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
SMILESCC1(C)OB(c2ccc(NS(C)(=O)=O)c(C#N)c2)OC1(C)C
InChIInChI=1S/C14H19BN2O4S/c1-13(2)14(3,4)21-15(20-13)11-6-7-12(10(8-11)9-16)17-22(5,18)19/h6-8,17H,1-5H3
InChIKeyRULKWTFMFDNART-UHFFFAOYSA-N
XLogP1.23
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(propylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 167723460
N-[2-cyano-4-(2-methyl-1,3-dioxolan-2-yl)phenyl]methanesulfonamide
CID 10333962
N-[2-morpholin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
CID 90064794
2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarbonitrile
CID 56973168
2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 75486554
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carbonitrile
CID 133062626
2-[(3-methyloxetan-3-yl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 131744711
N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide
CID 168654447
4-methyl-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide
CID 169370628
2-(2-oxopyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 131270405
N-[2-[3-[(4-methoxyphenyl)methoxy]propoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
CID 90064800
N-[2-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
CID 130053516

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide (CID 166140187) is N-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide is CC1(C)OB(c2ccc(NS(C)(=O)=O)c(C#N)c2)OC1(C)C.
What is the InChIKey of N-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide?
The InChIKey is RULKWTFMFDNART-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BN2O4S/c1-13(2)14(3,4)21-15(20-13)11-6-7-12(10(8-11)9-16)17-22(5,18)19/h6-8,17H,1-5H3.
What are the key properties of N-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide?
N-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide has a molecular weight of 322.20 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 166140187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).