N-(1-methyl-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethoxy)benzenesulfonamide

C15H13BF3NO4S — CID 59525448

IUPACN-(1-methyl-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethoxy)benzenesulfonamide
SMILESCB1OCc2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc21
InChIInChI=1S/C15H13BF3NO4S/c1-16-14-8-11(3-2-10(14)9-23-16)20-25(21,22)13-6-4-12(5-7-13)24-15(17,18)19/h2-8,20H,9H2,1H3
InChIKeySILYGEYNOJXGIC-UHFFFAOYSA-N
MW371.15 g/mol
LogP2.74
Rot. Bonds4

About N-(1-methyl-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethoxy)benzenesulfonamide

N-(1-methyl-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 59525448) has the molecular formula C15H13BF3NO4S and a molecular weight of 371.15 g/mol. Its IUPAC name is N-(1-methyl-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(1-methyl-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID59525448
Molecular FormulaC15H13BF3NO4S
Molecular Weight371.15 g/mol
Exact Mass371.06
IUPAC NameN-(1-methyl-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethoxy)benzenesulfonamide
SMILESCB1OCc2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc21
InChIInChI=1S/C15H13BF3NO4S/c1-16-14-8-11(3-2-10(14)9-23-16)20-25(21,22)13-6-4-12(5-7-13)24-15(17,18)19/h2-8,20H,9H2,1H3
InChIKeySILYGEYNOJXGIC-UHFFFAOYSA-N
XLogP2.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.15
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dimethoxyphenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 3863930
N-[6-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 68916780
N-(4-ethylphenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154312
N-(3-chloro-4-methoxyphenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 8523422
4-acetyl-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 2108389
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 18180114
N-[3-(difluoromethoxy)-4-methoxyphenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 36514229
N-[4-(hydroxymethyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 3675528
[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]carbamic acid
CID 86655221
4-methyl-3-nitro-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 7938995
N-(6-methoxy-3-pyridinyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 40664381
N-(2-methoxypyrimidin-5-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 71799812

Frequently Asked Questions

What is the IUPAC name of N-(1-methyl-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-(1-methyl-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethoxy)benzenesulfonamide (CID 59525448) is N-(1-methyl-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-(1-methyl-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-(1-methyl-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethoxy)benzenesulfonamide is CB1OCc2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc21.
What is the InChIKey of N-(1-methyl-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is SILYGEYNOJXGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BF3NO4S/c1-16-14-8-11(3-2-10(14)9-23-16)20-25(21,22)13-6-4-12(5-7-13)24-15(17,18)19/h2-8,20H,9H2,1H3.
What are the key properties of N-(1-methyl-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethoxy)benzenesulfonamide?
N-(1-methyl-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 371.15 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methyl-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 59525448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).