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

C15H17BN2O5S — CID 67174531

IUPAC4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(2-hydroxyethyl)benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)Nc2ccc3c(c2)B(O)OC3)c(CCO)c1
InChIInChI=1S/C15H17BN2O5S/c17-12-2-4-15(10(7-12)5-6-19)24(21,22)18-13-3-1-11-9-23-16(20)14(11)8-13/h1-4,7-8,18-20H,5-6,9,17H2
InChIKeyBFPFETDLKKVSQI-UHFFFAOYSA-N
MW348.19 g/mol
LogP-0.18
Rot. Bonds5

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

4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(2-hydroxyethyl)benzenesulfonamide (PubChem CID 67174531) has the molecular formula C15H17BN2O5S and a molecular weight of 348.19 g/mol. Its IUPAC name is 4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(2-hydroxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(2-hydroxyethyl)benzenesulfonamide
PubChem CID67174531
Molecular FormulaC15H17BN2O5S
Molecular Weight348.19 g/mol
Exact Mass348.10
IUPAC Name4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(2-hydroxyethyl)benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)Nc2ccc3c(c2)B(O)OC3)c(CCO)c1
InChIInChI=1S/C15H17BN2O5S/c17-12-2-4-15(10(7-12)5-6-19)24(21,22)18-13-3-1-11-9-23-16(20)14(11)8-13/h1-4,7-8,18-20H,5-6,9,17H2
InChIKeyBFPFETDLKKVSQI-UHFFFAOYSA-N
XLogP-0.18
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.19
LogP ≤ 5-0.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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
2-[5-amino-2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]ethanol
CID 58344077
2-[5-hydroxy-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]acetic acid
CID 67175096
4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethylbenzenesulfonamide
CID 67174381
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrene-1-sulfonamide
CID 59755206
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-(hydroxymethyl)furan-2-sulfonamide
CID 59525453
4-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]butan-2-one
CID 58343983
[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]carbamic acid
CID 86655221
[2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]-5-methoxyphenyl]carbamic acid
CID 123621533
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
5-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(pyrazin-2-ylamino)pyridine-2-sulfonamide
CID 67174157

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(2-hydroxyethyl)benzenesulfonamide?
The IUPAC name of 4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(2-hydroxyethyl)benzenesulfonamide (CID 67174531) is 4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(2-hydroxyethyl)benzenesulfonamide.
What is the SMILES notation for 4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(2-hydroxyethyl)benzenesulfonamide?
The canonical SMILES for 4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(2-hydroxyethyl)benzenesulfonamide is Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)B(O)OC3)c(CCO)c1.
What is the InChIKey of 4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(2-hydroxyethyl)benzenesulfonamide?
The InChIKey is BFPFETDLKKVSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BN2O5S/c17-12-2-4-15(10(7-12)5-6-19)24(21,22)18-13-3-1-11-9-23-16(20)14(11)8-13/h1-4,7-8,18-20H,5-6,9,17H2.
What are the key properties of 4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(2-hydroxyethyl)benzenesulfonamide?
4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(2-hydroxyethyl)benzenesulfonamide has a molecular weight of 348.19 g/mol, XLogP of -0.18, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(2-hydroxyethyl)benzenesulfonamide is sourced from PubChem (CID 67174531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).