N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl-5-methylfuran-3-carboxamide;molecular hydrogen;propane

C21H31BFNO6S — CID 171803713

IUPACN-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl-5-methylfuran-3-carboxamide;molecular hydrogen;propane
SMILESCCC.Cc1cc(C(=O)NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)co1.[H][H]
InChIInChI=1S/C18H21BFNO6S.C3H8.H2/c1-11-8-12(10-25-11)16(22)21-28(23,24)15-7-6-13(9-14(15)20)19-26-17(2,3)18(4,5)27-19;1-3-2;/h6-10H,1-5H3,(H,21,22);3H2,1-2H3;1H
InChIKeyKKFYQWQLUBNHJJ-UHFFFAOYSA-N
MW455.36 g/mol
LogP3.81
Rot. Bonds4

About N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl-5-methylfuran-3-carboxamide;molecular hydrogen;propane

N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl-5-methylfuran-3-carboxamide;molecular hydrogen;propane (PubChem CID 171803713) has the molecular formula C21H31BFNO6S and a molecular weight of 455.36 g/mol. Its IUPAC name is N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl-5-methylfuran-3-carboxamide;molecular hydrogen;propane.

Molecular Properties

Compound NameN-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl-5-methylfuran-3-carboxamide;molecular hydrogen;propane
PubChem CID171803713
Molecular FormulaC21H31BFNO6S
Molecular Weight455.36 g/mol
Exact Mass455.19
IUPAC NameN-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl-5-methylfuran-3-carboxamide;molecular hydrogen;propane
SMILESCCC.Cc1cc(C(=O)NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)co1.[H][H]
InChIInChI=1S/C18H21BFNO6S.C3H8.H2/c1-11-8-12(10-25-11)16(22)21-28(23,24)15-7-6-13(9-14(15)20)19-26-17(2,3)18(4,5)27-19;1-3-2;/h6-10H,1-5H3,(H,21,22);3H2,1-2H3;1H
InChIKeyKKFYQWQLUBNHJJ-UHFFFAOYSA-N
XLogP3.81
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid
CID 154394877
2-fluoro-N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methylbenzenesulfonamide
CID 164769176
2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 59023064
N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide
CID 164885254
ethyl 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate
CID 140821330
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140723688
4-chloro-2-fluoro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide
CID 123322332
N-ethyl-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 66691208
N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 71113879
tert-butyl N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 66980292
N-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)benzamide
CID 171921407
4,4,5,5-tetramethyl-2-(3-methyl-4-methylsulfonylphenyl)-1,3,2-dioxaborolane
CID 71237750

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl-5-methylfuran-3-carboxamide;molecular hydrogen;propane?
The IUPAC name of N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl-5-methylfuran-3-carboxamide;molecular hydrogen;propane (CID 171803713) is N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl-5-methylfuran-3-carboxamide;molecular hydrogen;propane.
What is the SMILES notation for N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl-5-methylfuran-3-carboxamide;molecular hydrogen;propane?
The canonical SMILES for N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl-5-methylfuran-3-carboxamide;molecular hydrogen;propane is CCC.Cc1cc(C(=O)NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)co1.[H][H].
What is the InChIKey of N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl-5-methylfuran-3-carboxamide;molecular hydrogen;propane?
The InChIKey is KKFYQWQLUBNHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BFNO6S.C3H8.H2/c1-11-8-12(10-25-11)16(22)21-28(23,24)15-7-6-13(9-14(15)20)19-26-17(2,3)18(4,5)27-19;1-3-2;/h6-10H,1-5H3,(H,21,22);3H2,1-2H3;1H.
What are the key properties of N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl-5-methylfuran-3-carboxamide;molecular hydrogen;propane?
N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl-5-methylfuran-3-carboxamide;molecular hydrogen;propane has a molecular weight of 455.36 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl-5-methylfuran-3-carboxamide;molecular hydrogen;propane is sourced from PubChem (CID 171803713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).