[3-(ethoxycarbonylamino)-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl] 2,2-dimethylpropanoate

C21H25BN2O8S — CID 67174527

IUPAC[3-(ethoxycarbonylamino)-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl] 2,2-dimethylpropanoate
SMILESCCOC(=O)Nc1cc(OC(=O)C(C)(C)C)ccc1S(=O)(=O)Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C21H25BN2O8S/c1-5-30-20(26)23-17-11-15(32-19(25)21(2,3)4)8-9-18(17)33(28,29)24-14-7-6-13-12-31-22(27)16(13)10-14/h6-11,24,27H,5,12H2,1-4H3,(H,23,26)
InChIKeyWYVQWFWROVZWKP-UHFFFAOYSA-N
MW476.32 g/mol
LogP2.22
Rot. Bonds6

About [3-(ethoxycarbonylamino)-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl] 2,2-dimethylpropanoate

[3-(ethoxycarbonylamino)-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 67174527) has the molecular formula C21H25BN2O8S and a molecular weight of 476.32 g/mol. Its IUPAC name is [3-(ethoxycarbonylamino)-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-(ethoxycarbonylamino)-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl] 2,2-dimethylpropanoate
PubChem CID67174527
Molecular FormulaC21H25BN2O8S
Molecular Weight476.32 g/mol
Exact Mass476.14
IUPAC Name[3-(ethoxycarbonylamino)-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl] 2,2-dimethylpropanoate
SMILESCCOC(=O)Nc1cc(OC(=O)C(C)(C)C)ccc1S(=O)(=O)Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C21H25BN2O8S/c1-5-30-20(26)23-17-11-15(32-19(25)21(2,3)4)8-9-18(17)33(28,29)24-14-7-6-13-12-31-22(27)16(13)10-14/h6-11,24,27H,5,12H2,1-4H3,(H,23,26)
InChIKeyWYVQWFWROVZWKP-UHFFFAOYSA-N
XLogP2.22
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.32
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]-5-methoxyphenyl]carbamic acid
CID 123621533
4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-methylbenzenesulfonamide
CID 67173761
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
4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethylbenzenesulfonamide
CID 67174381
(4-methylphenyl) N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate
CID 139270772
[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl]carbamic acid
CID 86655221
4-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(2-hydroxyethyl)benzenesulfonamide
CID 67174531
ethyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate
CID 58413782
ethyl N-[4-[(2,4-dimethylphenyl)sulfonylamino]phenyl]carbamate
CID 60534888
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrene-1-sulfonamide
CID 59755206
ethyl N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate
CID 147035571

Frequently Asked Questions

What is the IUPAC name of [3-(ethoxycarbonylamino)-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [3-(ethoxycarbonylamino)-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl] 2,2-dimethylpropanoate (CID 67174527) is [3-(ethoxycarbonylamino)-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-(ethoxycarbonylamino)-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-(ethoxycarbonylamino)-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl] 2,2-dimethylpropanoate is CCOC(=O)Nc1cc(OC(=O)C(C)(C)C)ccc1S(=O)(=O)Nc1ccc2c(c1)B(O)OC2.
What is the InChIKey of [3-(ethoxycarbonylamino)-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is WYVQWFWROVZWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BN2O8S/c1-5-30-20(26)23-17-11-15(32-19(25)21(2,3)4)8-9-18(17)33(28,29)24-14-7-6-13-12-31-22(27)16(13)10-14/h6-11,24,27H,5,12H2,1-4H3,(H,23,26).
What are the key properties of [3-(ethoxycarbonylamino)-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl] 2,2-dimethylpropanoate?
[3-(ethoxycarbonylamino)-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 476.32 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethoxycarbonylamino)-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 67174527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).