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

C16H26BNO6S2 — CID 68634509

IUPACN-[(3S)-1,1-dihydroxythiolan-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/C16H26BNO6S2/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/h5-8,13,18-20H,9-11H2,1-4H3/t13-/m0/s1
InChIKeyJPKAJORXHUDUBP-ZDUSSCGKSA-N
MW403.33 g/mol
LogP1.79
Rot. Bonds4

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

N-[(3S)-1,1-dihydroxythiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide (PubChem CID 68634509) has the molecular formula C16H26BNO6S2 and a molecular weight of 403.33 g/mol. Its IUPAC name is N-[(3S)-1,1-dihydroxythiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dihydroxythiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
PubChem CID68634509
Molecular FormulaC16H26BNO6S2
Molecular Weight403.33 g/mol
Exact Mass403.13
IUPAC NameN-[(3S)-1,1-dihydroxythiolan-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/C16H26BNO6S2/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/h5-8,13,18-20H,9-11H2,1-4H3/t13-/m0/s1
InChIKeyJPKAJORXHUDUBP-ZDUSSCGKSA-N
XLogP1.79
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 68632376
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
cyclopropylimino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane
CID 175297797
N-(1,1-dihydroxythiolan-3-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 24984773
N-(2-methylsulfanylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 143499221
tert-butyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]acetate
CID 20769580
imino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane
CID 125479412
N-cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 165368859
2-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 147224499
N-(3,3-difluorocyclobutyl)-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 165368782
4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoic acid
CID 2858778

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dihydroxythiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The IUPAC name of N-[(3S)-1,1-dihydroxythiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide (CID 68634509) is N-[(3S)-1,1-dihydroxythiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[(3S)-1,1-dihydroxythiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The canonical SMILES for N-[(3S)-1,1-dihydroxythiolan-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-[(3S)-1,1-dihydroxythiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The InChIKey is JPKAJORXHUDUBP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H26BNO6S2/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/h5-8,13,18-20H,9-11H2,1-4H3/t13-/m0/s1.
What are the key properties of N-[(3S)-1,1-dihydroxythiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
N-[(3S)-1,1-dihydroxythiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide has a molecular weight of 403.33 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dihydroxythiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide is sourced from PubChem (CID 68634509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).