N-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfonamide

C16H26BNO5S — CID 139592579

IUPACN-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfonamide
SMILESCOc1cc(NS(=O)(=O)C(C)C)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H26BNO5S/c1-11(2)24(19,20)18-12-8-9-13(14(10-12)21-7)17-22-15(3,4)16(5,6)23-17/h8-11,18H,1-7H3
InChIKeyIOWFETGJXFGQMB-UHFFFAOYSA-N
MW355.27 g/mol
LogP2.14
Rot. Bonds5

About N-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfonamide

N-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfonamide (PubChem CID 139592579) has the molecular formula C16H26BNO5S and a molecular weight of 355.27 g/mol. Its IUPAC name is N-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfonamide
PubChem CID139592579
Molecular FormulaC16H26BNO5S
Molecular Weight355.27 g/mol
Exact Mass355.16
IUPAC NameN-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfonamide
SMILESCOc1cc(NS(=O)(=O)C(C)C)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H26BNO5S/c1-11(2)24(19,20)18-12-8-9-13(14(10-12)21-7)17-22-15(3,4)16(5,6)23-17/h8-11,18H,1-7H3
InChIKeyIOWFETGJXFGQMB-UHFFFAOYSA-N
XLogP2.14
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 52.14
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

N-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfonamide
CID 166594077
2-[4-(difluoromethyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 86687755
N-(4-ethoxy-3-methoxyphenyl)propane-2-sulfonamide
CID 62997998
N-[4-propan-2-yloxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
CID 166594072
N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,1-difluoromethanesulfonamide
CID 164655745
2-(4-cyclopropylsulfonyl-2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 127263808
[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-tri(propan-2-yl)silane
CID 90116676
2-(2-methoxy-4-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102531751
2-(2-methoxy-4-phenoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66915674
N-(3,4-dichlorophenyl)propane-2-sulfonamide
CID 62999267
N-[4-methoxy-3-(propan-2-ylsulfonylamino)phenyl]acetamide
CID 62998731
N-(4-fluoro-3-methoxyphenyl)-1-hydroxypropane-2-sulfonamide
CID 114135666

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfonamide?
The IUPAC name of N-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfonamide (CID 139592579) is N-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfonamide.
What is the SMILES notation for N-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfonamide?
The canonical SMILES for N-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfonamide is COc1cc(NS(=O)(=O)C(C)C)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfonamide?
The InChIKey is IOWFETGJXFGQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BNO5S/c1-11(2)24(19,20)18-12-8-9-13(14(10-12)21-7)17-22-15(3,4)16(5,6)23-17/h8-11,18H,1-7H3.
What are the key properties of N-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfonamide?
N-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfonamide has a molecular weight of 355.27 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfonamide is sourced from PubChem (CID 139592579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).