1-boronooxy-4-[[4-hydroxy-3-[methyl(sulfinato)amino]phenyl]carbamoyl]-2-(methanesulfonamido)benzene

C15H17BN3O9S2- — CID 91141158

IUPAC1-boronooxy-4-[[4-hydroxy-3-[methyl(sulfinato)amino]phenyl]carbamoyl]-2-(methanesulfonamido)benzene
SMILESCN(c1cc(NC(=O)c2ccc(OB(O)O)c(NS(C)(=O)=O)c2)ccc1O)S(=O)[O-]
InChIInChI=1S/C15H18BN3O9S2/c1-19(29(24)25)12-8-10(4-5-13(12)20)17-15(21)9-3-6-14(28-16(22)23)11(7-9)18-30(2,26)27/h3-8,18,20,22-23H,1-2H3,(H,17,21)(H,24,25)/p-1
InChIKeyCUKZAPURZUQUSX-UHFFFAOYSA-M
MW458.26 g/mol
LogP-0.41
Rot. Bonds8

About 1-boronooxy-4-[[4-hydroxy-3-[methyl(sulfinato)amino]phenyl]carbamoyl]-2-(methanesulfonamido)benzene

1-boronooxy-4-[[4-hydroxy-3-[methyl(sulfinato)amino]phenyl]carbamoyl]-2-(methanesulfonamido)benzene (PubChem CID 91141158) has the molecular formula C15H17BN3O9S2- and a molecular weight of 458.26 g/mol. Its IUPAC name is 1-boronooxy-4-[[4-hydroxy-3-[methyl(sulfinato)amino]phenyl]carbamoyl]-2-(methanesulfonamido)benzene.

Molecular Properties

Compound Name1-boronooxy-4-[[4-hydroxy-3-[methyl(sulfinato)amino]phenyl]carbamoyl]-2-(methanesulfonamido)benzene
PubChem CID91141158
Molecular FormulaC15H17BN3O9S2-
Molecular Weight458.26 g/mol
Exact Mass458.05
IUPAC Name1-boronooxy-4-[[4-hydroxy-3-[methyl(sulfinato)amino]phenyl]carbamoyl]-2-(methanesulfonamido)benzene
SMILESCN(c1cc(NC(=O)c2ccc(OB(O)O)c(NS(C)(=O)=O)c2)ccc1O)S(=O)[O-]
InChIInChI=1S/C15H18BN3O9S2/c1-19(29(24)25)12-8-10(4-5-13(12)20)17-15(21)9-3-6-14(28-16(22)23)11(7-9)18-30(2,26)27/h3-8,18,20,22-23H,1-2H3,(H,17,21)(H,24,25)/p-1
InChIKeyCUKZAPURZUQUSX-UHFFFAOYSA-M
XLogP-0.41
TPSA188.56 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.26
LogP ≤ 5-0.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-[3-(methanesulfonamido)-4-methoxyphenyl]-4-methylbenzamide
CID 39975934
N-(3,4-dimethylphenyl)-3-(methanesulfonamido)-4-methylbenzamide
CID 41454864
4-(difluoromethoxy)-N-[3-(methanesulfonamido)-4-methoxyphenyl]-3-methoxybenzamide
CID 37065204
4-[[3-(methanesulfonamido)-4-methylphenyl]carbamoyl]benzoic acid
CID 146132998
N-[3-(methanesulfonamido)-4-methoxyphenyl]-2-methylbenzamide
CID 134019085
N-(4-acetamidophenyl)-4-chloro-3-(methanesulfonamido)benzamide
CID 49013931
N-(4-fluorophenyl)-3-(methanesulfonamido)-4-methylbenzamide
CID 19062500
1-hydroxy-2-[2-(methanesulfonamido)ethyl-sulfinoamino]-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene
CID 175109820
N-(3-cyclopentyloxy-4-methoxyphenyl)-3-(methanesulfonamido)-4-methylbenzamide
CID 31873271
N-[3-(methanesulfonamido)-4-methoxyphenyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 75369016
4-N-[4-(methanesulfonamido)-3-propan-2-yloxyphenyl]benzene-1,4-dicarboxamide
CID 164620646
N-(4-ethoxyphenyl)-3-(methanesulfonamido)-4-methylbenzamide
CID 41465561

Frequently Asked Questions

What is the IUPAC name of 1-boronooxy-4-[[4-hydroxy-3-[methyl(sulfinato)amino]phenyl]carbamoyl]-2-(methanesulfonamido)benzene?
The IUPAC name of 1-boronooxy-4-[[4-hydroxy-3-[methyl(sulfinato)amino]phenyl]carbamoyl]-2-(methanesulfonamido)benzene (CID 91141158) is 1-boronooxy-4-[[4-hydroxy-3-[methyl(sulfinato)amino]phenyl]carbamoyl]-2-(methanesulfonamido)benzene.
What is the SMILES notation for 1-boronooxy-4-[[4-hydroxy-3-[methyl(sulfinato)amino]phenyl]carbamoyl]-2-(methanesulfonamido)benzene?
The canonical SMILES for 1-boronooxy-4-[[4-hydroxy-3-[methyl(sulfinato)amino]phenyl]carbamoyl]-2-(methanesulfonamido)benzene is CN(c1cc(NC(=O)c2ccc(OB(O)O)c(NS(C)(=O)=O)c2)ccc1O)S(=O)[O-].
What is the InChIKey of 1-boronooxy-4-[[4-hydroxy-3-[methyl(sulfinato)amino]phenyl]carbamoyl]-2-(methanesulfonamido)benzene?
The InChIKey is CUKZAPURZUQUSX-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18BN3O9S2/c1-19(29(24)25)12-8-10(4-5-13(12)20)17-15(21)9-3-6-14(28-16(22)23)11(7-9)18-30(2,26)27/h3-8,18,20,22-23H,1-2H3,(H,17,21)(H,24,25)/p-1.
What are the key properties of 1-boronooxy-4-[[4-hydroxy-3-[methyl(sulfinato)amino]phenyl]carbamoyl]-2-(methanesulfonamido)benzene?
1-boronooxy-4-[[4-hydroxy-3-[methyl(sulfinato)amino]phenyl]carbamoyl]-2-(methanesulfonamido)benzene has a molecular weight of 458.26 g/mol, XLogP of -0.41, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-boronooxy-4-[[4-hydroxy-3-[methyl(sulfinato)amino]phenyl]carbamoyl]-2-(methanesulfonamido)benzene is sourced from PubChem (CID 91141158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).