N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-1-[5-fluoro-2-(oxolan-2-yl)phenyl]methanesulfonamide

C31H37BFNO6S — CID 156806248

IUPACN-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-1-[5-fluoro-2-(oxolan-2-yl)phenyl]methanesulfonamide
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@H](Cc4coc5ccccc45)NS(=O)(=O)Cc4cc(F)ccc4C4CCCO4)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C31H37BFNO6S/c1-30(2)21-15-27(30)31(3)28(16-21)39-32(40-31)29(14-19-17-38-26-8-5-4-7-23(19)26)34-41(35,36)18-20-13-22(33)10-11-24(20)25-9-6-12-37-25/h4-5,7-8,10-11,13,17,21,25,27-29,34H,6,9,12,14-16,18H2,1-3H3/t21-,25?,27-,28+,29-,31-/m0/s1
InChIKeyZRYRMVAHCDZGOD-JOBZIXDWSA-N
MW581.52 g/mol
LogP5.72
Rot. Bonds8

About N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-1-[5-fluoro-2-(oxolan-2-yl)phenyl]methanesulfonamide

N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-1-[5-fluoro-2-(oxolan-2-yl)phenyl]methanesulfonamide (PubChem CID 156806248) has the molecular formula C31H37BFNO6S and a molecular weight of 581.52 g/mol. Its IUPAC name is N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-1-[5-fluoro-2-(oxolan-2-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-1-[5-fluoro-2-(oxolan-2-yl)phenyl]methanesulfonamide
PubChem CID156806248
Molecular FormulaC31H37BFNO6S
Molecular Weight581.52 g/mol
Exact Mass581.24
IUPAC NameN-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-1-[5-fluoro-2-(oxolan-2-yl)phenyl]methanesulfonamide
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@H](Cc4coc5ccccc45)NS(=O)(=O)Cc4cc(F)ccc4C4CCCO4)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C31H37BFNO6S/c1-30(2)21-15-27(30)31(3)28(16-21)39-32(40-31)29(14-19-17-38-26-8-5-4-7-23(19)26)34-41(35,36)18-20-13-22(33)10-11-24(20)25-9-6-12-37-25/h4-5,7-8,10-11,13,17,21,25,27-29,34H,6,9,12,14-16,18H2,1-3H3/t21-,25?,27-,28+,29-,31-/m0/s1
InChIKeyZRYRMVAHCDZGOD-JOBZIXDWSA-N
XLogP5.72
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.52
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-1-[5-fluoro-2-(oxolan-2-yl)phenyl]methanesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

2-(1-benzofuran-3-yl)-N-methyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 142595831
cyclohexyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate
CID 158622928
2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 140861701
(2S,6S)-4-[2-(1-benzofuran-3-yl)-1-chloroethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 129317976
2-(4-acetamidophenyl)-N-[2-(1-benzofuran-3-yl)-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]acetamide
CID 145054165
1-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]urea
CID 142596242
N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-spiro[2H-1-benzofuran-3,1'-cyclopentane]-6-ylacetamide
CID 164899450
[(1R)-2-(1-benzofuran-3-yl)-1-[[2-(oxan-2-yl)phenyl]methylsulfonylamino]ethyl]boronic acid
CID 156806104
N'-[2-(1-benzofuran-3-yl)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-N-(5-chloro-1,3-thiazol-2-yl)oxamide
CID 174046943
tert-butyl 2-[[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate
CID 158635522
(7-prop-2-enoyl-7-azabicyclo[2.2.1]heptan-1-yl)methyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate
CID 155607062
(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;(1S,2R,4R)-N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride
CID 158089562

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-1-[5-fluoro-2-(oxolan-2-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-1-[5-fluoro-2-(oxolan-2-yl)phenyl]methanesulfonamide (CID 156806248) is N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-1-[5-fluoro-2-(oxolan-2-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-1-[5-fluoro-2-(oxolan-2-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-1-[5-fluoro-2-(oxolan-2-yl)phenyl]methanesulfonamide is CC1(C)[C@@H]2C[C@H]3OB([C@H](Cc4coc5ccccc45)NS(=O)(=O)Cc4cc(F)ccc4C4CCCO4)O[C@@]3(C)[C@H]1C2.
What is the InChIKey of N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-1-[5-fluoro-2-(oxolan-2-yl)phenyl]methanesulfonamide?
The InChIKey is ZRYRMVAHCDZGOD-JOBZIXDWSA-N. The full InChI is InChI=1S/C31H37BFNO6S/c1-30(2)21-15-27(30)31(3)28(16-21)39-32(40-31)29(14-19-17-38-26-8-5-4-7-23(19)26)34-41(35,36)18-20-13-22(33)10-11-24(20)25-9-6-12-37-25/h4-5,7-8,10-11,13,17,21,25,27-29,34H,6,9,12,14-16,18H2,1-3H3/t21-,25?,27-,28+,29-,31-/m0/s1.
What are the key properties of N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-1-[5-fluoro-2-(oxolan-2-yl)phenyl]methanesulfonamide?
N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-1-[5-fluoro-2-(oxolan-2-yl)phenyl]methanesulfonamide has a molecular weight of 581.52 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-1-[5-fluoro-2-(oxolan-2-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 156806248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).