3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-N-(2-cyclopropyl-2-hydroxypropyl)-2-hydroxy-5-methylbenzamide

C20H23BrN2O6S — CID 167543270

IUPAC3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-N-(2-cyclopropyl-2-hydroxypropyl)-2-hydroxy-5-methylbenzamide
SMILESCc1cc(NS(=O)(=O)c2cc(Br)ccc2O)c(O)c(C(=O)NCC(C)(O)C2CC2)c1
InChIInChI=1S/C20H23BrN2O6S/c1-11-7-14(19(26)22-10-20(2,27)12-3-4-12)18(25)15(8-11)23-30(28,29)17-9-13(21)5-6-16(17)24/h5-9,12,23-25,27H,3-4,10H2,1-2H3,(H,22,26)
InChIKeyBLWKECXYUUYETR-UHFFFAOYSA-N
MW499.38 g/mol
LogP2.86
Rot. Bonds7

About 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-N-(2-cyclopropyl-2-hydroxypropyl)-2-hydroxy-5-methylbenzamide

3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-N-(2-cyclopropyl-2-hydroxypropyl)-2-hydroxy-5-methylbenzamide (PubChem CID 167543270) has the molecular formula C20H23BrN2O6S and a molecular weight of 499.38 g/mol. Its IUPAC name is 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-N-(2-cyclopropyl-2-hydroxypropyl)-2-hydroxy-5-methylbenzamide.

Molecular Properties

Compound Name3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-N-(2-cyclopropyl-2-hydroxypropyl)-2-hydroxy-5-methylbenzamide
PubChem CID167543270
Molecular FormulaC20H23BrN2O6S
Molecular Weight499.38 g/mol
Exact Mass498.05
IUPAC Name3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-N-(2-cyclopropyl-2-hydroxypropyl)-2-hydroxy-5-methylbenzamide
SMILESCc1cc(NS(=O)(=O)c2cc(Br)ccc2O)c(O)c(C(=O)NCC(C)(O)C2CC2)c1
InChIInChI=1S/C20H23BrN2O6S/c1-11-7-14(19(26)22-10-20(2,27)12-3-4-12)18(25)15(8-11)23-30(28,29)17-9-13(21)5-6-16(17)24/h5-9,12,23-25,27H,3-4,10H2,1-2H3,(H,22,26)
InChIKeyBLWKECXYUUYETR-UHFFFAOYSA-N
XLogP2.86
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.38
LogP ≤ 52.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-(2-hydroxyethyl)-5-methylbenzamide
CID 167611731
5-bromo-2-chloro-N-(2-cyclopropyl-2-hydroxypropyl)benzamide
CID 90499338
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-(2-hydroxyethyl)benzamide
CID 155597958
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 155598084
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-methylbenzamide
CID 155597881
N-(2-cyclopropyl-2-hydroxypropyl)-2,4-dimethylbenzamide
CID 90499259
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-cyclopropyl-2-hydroxy-N-(2-methoxyethyl)-N-methylbenzamide
CID 155598100
4-bromo-2-hydroxy-N-(2-hydroxy-2-methylpropyl)benzamide
CID 65110103
3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-(3-hydroxycyclobutyl)-5-methylbenzamide
CID 167687138
N-[(2R)-2-cyclopropyl-2-hydroxypropyl]-2,5-dimethylfuran-3-carboxamide
CID 52907034
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzamide
CID 155598088
4-bromo-N-[(2S)-2-cyclopropyl-2-hydroxypropyl]benzenesulfonamide
CID 94909084

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-N-(2-cyclopropyl-2-hydroxypropyl)-2-hydroxy-5-methylbenzamide?
The IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-N-(2-cyclopropyl-2-hydroxypropyl)-2-hydroxy-5-methylbenzamide (CID 167543270) is 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-N-(2-cyclopropyl-2-hydroxypropyl)-2-hydroxy-5-methylbenzamide.
What is the SMILES notation for 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-N-(2-cyclopropyl-2-hydroxypropyl)-2-hydroxy-5-methylbenzamide?
The canonical SMILES for 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-N-(2-cyclopropyl-2-hydroxypropyl)-2-hydroxy-5-methylbenzamide is Cc1cc(NS(=O)(=O)c2cc(Br)ccc2O)c(O)c(C(=O)NCC(C)(O)C2CC2)c1.
What is the InChIKey of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-N-(2-cyclopropyl-2-hydroxypropyl)-2-hydroxy-5-methylbenzamide?
The InChIKey is BLWKECXYUUYETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O6S/c1-11-7-14(19(26)22-10-20(2,27)12-3-4-12)18(25)15(8-11)23-30(28,29)17-9-13(21)5-6-16(17)24/h5-9,12,23-25,27H,3-4,10H2,1-2H3,(H,22,26).
What are the key properties of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-N-(2-cyclopropyl-2-hydroxypropyl)-2-hydroxy-5-methylbenzamide?
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-N-(2-cyclopropyl-2-hydroxypropyl)-2-hydroxy-5-methylbenzamide has a molecular weight of 499.38 g/mol, XLogP of 2.86, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-N-(2-cyclopropyl-2-hydroxypropyl)-2-hydroxy-5-methylbenzamide is sourced from PubChem (CID 167543270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).