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

C13H17BClF2NO4S — CID 164655745

IUPACN-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,1-difluoromethanesulfonamide
SMILESCC1(C)OB(c2cc(NS(=O)(=O)C(F)F)ccc2Cl)OC1(C)C
InChIInChI=1S/C13H17BClF2NO4S/c1-12(2)13(3,4)22-14(21-12)9-7-8(5-6-10(9)15)18-23(19,20)11(16)17/h5-7,11,18H,1-4H3
InChIKeyROCLSRQKNWFMQP-UHFFFAOYSA-N
MW367.61 g/mol
LogP2.60
Rot. Bonds4

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

N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,1-difluoromethanesulfonamide (PubChem CID 164655745) has the molecular formula C13H17BClF2NO4S and a molecular weight of 367.61 g/mol. Its IUPAC name is N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,1-difluoromethanesulfonamide
PubChem CID164655745
Molecular FormulaC13H17BClF2NO4S
Molecular Weight367.61 g/mol
Exact Mass367.06
IUPAC NameN-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,1-difluoromethanesulfonamide
SMILESCC1(C)OB(c2cc(NS(=O)(=O)C(F)F)ccc2Cl)OC1(C)C
InChIInChI=1S/C13H17BClF2NO4S/c1-12(2)13(3,4)22-14(21-12)9-7-8(5-6-10(9)15)18-23(19,20)11(16)17/h5-7,11,18H,1-4H3
InChIKeyROCLSRQKNWFMQP-UHFFFAOYSA-N
XLogP2.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.61
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,1-difluoromethanesulfonamide?
The IUPAC name of N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,1-difluoromethanesulfonamide (CID 164655745) is N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,1-difluoromethanesulfonamide is CC1(C)OB(c2cc(NS(=O)(=O)C(F)F)ccc2Cl)OC1(C)C.
What is the InChIKey of N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,1-difluoromethanesulfonamide?
The InChIKey is ROCLSRQKNWFMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BClF2NO4S/c1-12(2)13(3,4)22-14(21-12)9-7-8(5-6-10(9)15)18-23(19,20)11(16)17/h5-7,11,18H,1-4H3.
What are the key properties of N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,1-difluoromethanesulfonamide?
N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,1-difluoromethanesulfonamide has a molecular weight of 367.61 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 164655745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).