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

C20H23BrN2O6S — CID 155598100

IUPAC3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-cyclopropyl-2-hydroxy-N-(2-methoxyethyl)-N-methylbenzamide
SMILESCOCCN(C)C(=O)c1cc(C2CC2)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C20H23BrN2O6S/c1-23(7-8-29-2)20(26)15-9-13(12-3-4-12)10-16(19(15)25)22-30(27,28)18-11-14(21)5-6-17(18)24/h5-6,9-12,22,24-25H,3-4,7-8H2,1-2H3
InChIKeyKGJCKRPXROXOAF-UHFFFAOYSA-N
MW499.38 g/mol
LogP3.26
Rot. Bonds8

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

3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-cyclopropyl-2-hydroxy-N-(2-methoxyethyl)-N-methylbenzamide (PubChem CID 155598100) has the molecular formula C20H23BrN2O6S and a molecular weight of 499.38 g/mol. Its IUPAC name is 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-cyclopropyl-2-hydroxy-N-(2-methoxyethyl)-N-methylbenzamide.

Molecular Properties

Compound Name3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-cyclopropyl-2-hydroxy-N-(2-methoxyethyl)-N-methylbenzamide
PubChem CID155598100
Molecular FormulaC20H23BrN2O6S
Molecular Weight499.38 g/mol
Exact Mass498.05
IUPAC Name3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-cyclopropyl-2-hydroxy-N-(2-methoxyethyl)-N-methylbenzamide
SMILESCOCCN(C)C(=O)c1cc(C2CC2)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C20H23BrN2O6S/c1-23(7-8-29-2)20(26)15-9-13(12-3-4-12)10-16(19(15)25)22-30(27,28)18-11-14(21)5-6-17(18)24/h5-6,9-12,22,24-25H,3-4,7-8H2,1-2H3
InChIKeyKGJCKRPXROXOAF-UHFFFAOYSA-N
XLogP3.26
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.38
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-cyclopropyl-2-hydroxy-N-(2-methoxyethyl)-N-methylbenzamide?
The IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-cyclopropyl-2-hydroxy-N-(2-methoxyethyl)-N-methylbenzamide (CID 155598100) is 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-cyclopropyl-2-hydroxy-N-(2-methoxyethyl)-N-methylbenzamide.
What is the SMILES notation for 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-cyclopropyl-2-hydroxy-N-(2-methoxyethyl)-N-methylbenzamide?
The canonical SMILES for 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-cyclopropyl-2-hydroxy-N-(2-methoxyethyl)-N-methylbenzamide is COCCN(C)C(=O)c1cc(C2CC2)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O.
What is the InChIKey of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-cyclopropyl-2-hydroxy-N-(2-methoxyethyl)-N-methylbenzamide?
The InChIKey is KGJCKRPXROXOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O6S/c1-23(7-8-29-2)20(26)15-9-13(12-3-4-12)10-16(19(15)25)22-30(27,28)18-11-14(21)5-6-17(18)24/h5-6,9-12,22,24-25H,3-4,7-8H2,1-2H3.
What are the key properties of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-cyclopropyl-2-hydroxy-N-(2-methoxyethyl)-N-methylbenzamide?
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-cyclopropyl-2-hydroxy-N-(2-methoxyethyl)-N-methylbenzamide has a molecular weight of 499.38 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-cyclopropyl-2-hydroxy-N-(2-methoxyethyl)-N-methylbenzamide is sourced from PubChem (CID 155598100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).