N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide

C16H24BNO6S2 — CID 68632376

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
SMILESCC1(C)OB(c2ccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)OC1(C)C
InChIInChI=1S/C16H24BNO6S2/c1-15(2)16(3,4)24-17(23-15)12-5-7-14(8-6-12)26(21,22)18-13-9-10-25(19,20)11-13/h5-8,13,18H,9-11H2,1-4H3/t13-/m1/s1
InChIKeyYCPKBHRLWRMFPZ-CYBMUJFWSA-N
MW401.32 g/mol
LogP0.45
Rot. Bonds4

About N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide

N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide (PubChem CID 68632376) has the molecular formula C16H24BNO6S2 and a molecular weight of 401.32 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
PubChem CID68632376
Molecular FormulaC16H24BNO6S2
Molecular Weight401.32 g/mol
Exact Mass401.11
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
SMILESCC1(C)OB(c2ccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)OC1(C)C
InChIInChI=1S/C16H24BNO6S2/c1-15(2)16(3,4)24-17(23-15)12-5-7-14(8-6-12)26(21,22)18-13-9-10-25(19,20)11-13/h5-8,13,18H,9-11H2,1-4H3/t13-/m1/s1
InChIKeyYCPKBHRLWRMFPZ-CYBMUJFWSA-N
XLogP0.45
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.32
LogP ≤ 50.45
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

N-[(3S)-1,1-dihydroxythiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 68634509
N-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 69267301
N-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 131870721
N-[(3S)-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 2407943
4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoic acid
CID 2858778
ethyl 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate
CID 25035168
N-(1,1-dioxothiolan-3-yl)-6-(ethylamino)pyridine-3-sulfonamide
CID 62162827
N-cyclopentyl-4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzamide
CID 109059272
4-(cyclopropylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 109058398
(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 9185975
N-(1,1-dioxothiolan-3-yl)-4-methyl-3-nitrobenzenesulfonamide
CID 2876523
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-nitrobenzenesulfonamide
CID 124741614

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide (CID 68632376) is N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide is CC1(C)OB(c2ccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)OC1(C)C.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The InChIKey is YCPKBHRLWRMFPZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H24BNO6S2/c1-15(2)16(3,4)24-17(23-15)12-5-7-14(8-6-12)26(21,22)18-13-9-10-25(19,20)11-13/h5-8,13,18H,9-11H2,1-4H3/t13-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide has a molecular weight of 401.32 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide is sourced from PubChem (CID 68632376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).