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

C14H15BN2O4S — CID 67173761

IUPAC4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methylbenzenesulfonamide
SMILESCc1cc(N)ccc1S(=O)(=O)Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C14H15BN2O4S/c1-9-6-11(16)3-5-14(9)22(19,20)17-12-4-2-10-8-21-15(18)13(10)7-12/h2-7,17-18H,8,16H2,1H3
InChIKeyWIBSZYYSWTYHPO-UHFFFAOYSA-N
MW318.16 g/mol
LogP0.60
Rot. Bonds3

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

4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methylbenzenesulfonamide (PubChem CID 67173761) has the molecular formula C14H15BN2O4S and a molecular weight of 318.16 g/mol. Its IUPAC name is 4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methylbenzenesulfonamide
PubChem CID67173761
Molecular FormulaC14H15BN2O4S
Molecular Weight318.16 g/mol
Exact Mass318.08
IUPAC Name4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methylbenzenesulfonamide
SMILESCc1cc(N)ccc1S(=O)(=O)Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C14H15BN2O4S/c1-9-6-11(16)3-5-14(9)22(19,20)17-12-4-2-10-8-21-15(18)13(10)7-12/h2-7,17-18H,8,16H2,1H3
InChIKeyWIBSZYYSWTYHPO-UHFFFAOYSA-N
XLogP0.60
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 50.60
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)-2,6-dimethylbenzenesulfonamide
CID 67174381
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)pyrene-1-sulfonamide
CID 59755206
[2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]-5-methoxyphenyl]carbamic acid
CID 123621533
2-[5-hydroxy-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]acetic acid
CID 67175096
[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]carbamic acid
CID 86655221
[3-(ethoxycarbonylamino)-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl] 2,2-dimethylpropanoate
CID 67174527
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-5-(hydroxymethyl)furan-2-sulfonamide
CID 59525453
3-[(4-amino-2-methylphenyl)sulfonylamino]benzamide
CID 61107665
4-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]butan-2-one
CID 58343983
4-amino-N-(4-cyanophenyl)-2-methylbenzenesulfonamide
CID 43257695
4-amino-N-(3-fluoro-4-methoxyphenyl)-2-methylbenzenesulfonamide
CID 43380676

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methylbenzenesulfonamide?
The IUPAC name of 4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methylbenzenesulfonamide (CID 67173761) is 4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methylbenzenesulfonamide?
The canonical SMILES for 4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methylbenzenesulfonamide is Cc1cc(N)ccc1S(=O)(=O)Nc1ccc2c(c1)B(O)OC2.
What is the InChIKey of 4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methylbenzenesulfonamide?
The InChIKey is WIBSZYYSWTYHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BN2O4S/c1-9-6-11(16)3-5-14(9)22(19,20)17-12-4-2-10-8-21-15(18)13(10)7-12/h2-7,17-18H,8,16H2,1H3.
What are the key properties of 4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methylbenzenesulfonamide?
4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methylbenzenesulfonamide has a molecular weight of 318.16 g/mol, XLogP of 0.60, 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-methylbenzenesulfonamide is sourced from PubChem (CID 67173761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).