4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethylbenzenesulfonamide

C15H17BN2O4S — CID 67174381

IUPAC4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethylbenzenesulfonamide
SMILESCc1cc(N)cc(C)c1S(=O)(=O)Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C15H17BN2O4S/c1-9-5-12(17)6-10(2)15(9)23(20,21)18-13-4-3-11-8-22-16(19)14(11)7-13/h3-7,18-19H,8,17H2,1-2H3
InChIKeyDXZCCWXDDKJACW-UHFFFAOYSA-N
MW332.19 g/mol
LogP0.90
Rot. Bonds3

About 4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethylbenzenesulfonamide

4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethylbenzenesulfonamide (PubChem CID 67174381) has the molecular formula C15H17BN2O4S and a molecular weight of 332.19 g/mol. Its IUPAC name is 4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethylbenzenesulfonamide
PubChem CID67174381
Molecular FormulaC15H17BN2O4S
Molecular Weight332.19 g/mol
Exact Mass332.10
IUPAC Name4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethylbenzenesulfonamide
SMILESCc1cc(N)cc(C)c1S(=O)(=O)Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C15H17BN2O4S/c1-9-5-12(17)6-10(2)15(9)23(20,21)18-13-4-3-11-8-22-16(19)14(11)7-13/h3-7,18-19H,8,17H2,1-2H3
InChIKeyDXZCCWXDDKJACW-UHFFFAOYSA-N
XLogP0.90
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methylbenzenesulfonamide
CID 67173761
[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]carbamic acid
CID 86655221
4-amino-N-(3,4-dimethylphenyl)-2,6-dimethylbenzenesulfonamide
CID 79557755
4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(2-hydroxyethyl)benzenesulfonamide
CID 67174531
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-(hydroxymethyl)furan-2-sulfonamide
CID 59525453
4-amino-N-(4-fluoro-3-methylphenyl)-2,6-dimethylbenzenesulfonamide
CID 79569216
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrene-1-sulfonamide
CID 59755206
[2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]-5-methoxyphenyl]carbamic acid
CID 123621533
5-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(pyrazin-2-ylamino)pyridine-2-sulfonamide
CID 67174157
2-[5-hydroxy-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]acetic acid
CID 67175096
2-fluoroethyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]-3-pyridinyl]carbamate
CID 86657244
[3-(ethoxycarbonylamino)-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl] 2,2-dimethylpropanoate
CID 67174527

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethylbenzenesulfonamide?
The IUPAC name of 4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethylbenzenesulfonamide (CID 67174381) is 4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethylbenzenesulfonamide?
The canonical SMILES for 4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethylbenzenesulfonamide is Cc1cc(N)cc(C)c1S(=O)(=O)Nc1ccc2c(c1)B(O)OC2.
What is the InChIKey of 4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethylbenzenesulfonamide?
The InChIKey is DXZCCWXDDKJACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BN2O4S/c1-9-5-12(17)6-10(2)15(9)23(20,21)18-13-4-3-11-8-22-16(19)14(11)7-13/h3-7,18-19H,8,17H2,1-2H3.
What are the key properties of 4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethylbenzenesulfonamide?
4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethylbenzenesulfonamide has a molecular weight of 332.19 g/mol, XLogP of 0.90, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 67174381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).