N-[1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide

C18H15BClF5N2O4S — CID 86304691

IUPACN-[1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
SMILESCC(C#N)(COc1ccc2c(c1Cl)B(O)OC2)NC(=O)c1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C18H15BClF5N2O4S/c1-18(9-26,10-30-14-7-4-12-8-31-19(29)15(12)16(14)20)27-17(28)11-2-5-13(6-3-11)32(21,22,23,24)25/h2-7,29H,8,10H2,1H3,(H,27,28)
InChIKeyMKPYLXNCKPVYIV-UHFFFAOYSA-N
MW496.65 g/mol
LogP4.31
Rot. Bonds6

About N-[1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide

N-[1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide (PubChem CID 86304691) has the molecular formula C18H15BClF5N2O4S and a molecular weight of 496.65 g/mol. Its IUPAC name is N-[1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide.

Molecular Properties

Compound NameN-[1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
PubChem CID86304691
Molecular FormulaC18H15BClF5N2O4S
Molecular Weight496.65 g/mol
Exact Mass496.05
IUPAC NameN-[1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
SMILESCC(C#N)(COc1ccc2c(c1Cl)B(O)OC2)NC(=O)c1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C18H15BClF5N2O4S/c1-18(9-26,10-30-14-7-4-12-8-31-19(29)15(12)16(14)20)27-17(28)11-2-5-13(6-3-11)32(21,22,23,24)25/h2-7,29H,8,10H2,1H3,(H,27,28)
InChIKeyMKPYLXNCKPVYIV-UHFFFAOYSA-N
XLogP4.31
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-2-cyano-1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 124672602
N-[(2S)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
CID 140526805
N-[2-cyano-1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 86304856
tert-butyl N-[[6-[2-cyano-2-[[4-(trifluoromethoxy)benzoyl]amino]propoxy]-1-hydroxy-3H-2,1-benzoxaborol-7-yl]methyl]carbamate
CID 123363005
N-[(2S)-2-cyano-1-[4-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
CID 25004168
N-[2-cyano-1-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-2-(trifluoromethoxy)benzamide
CID 90461993
1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropan-2-amine
CID 90463589
N-[2-cyano-1-(5-cyano-2-phenoxyphenoxy)propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
CID 71549849
N-[1-(2-chloro-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide
CID 11338760
2-amino-3-[[1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]oxy]-2-methylpropanenitrile
CID 154066075
2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
CID 90461931
(2R)-2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
CID 124672971

Frequently Asked Questions

What is the IUPAC name of N-[1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide?
The IUPAC name of N-[1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide (CID 86304691) is N-[1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide.
What is the SMILES notation for N-[1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide?
The canonical SMILES for N-[1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide is CC(C#N)(COc1ccc2c(c1Cl)B(O)OC2)NC(=O)c1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of N-[1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide?
The InChIKey is MKPYLXNCKPVYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BClF5N2O4S/c1-18(9-26,10-30-14-7-4-12-8-31-19(29)15(12)16(14)20)27-17(28)11-2-5-13(6-3-11)32(21,22,23,24)25/h2-7,29H,8,10H2,1H3,(H,27,28).
What are the key properties of N-[1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide?
N-[1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide has a molecular weight of 496.65 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide is sourced from PubChem (CID 86304691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).