3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-N-(2,2-difluoroethyl)-2-hydroxybenzamide

C15H12BrClF2N2O5S — CID 165153320

IUPAC3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-N-(2,2-difluoroethyl)-2-hydroxybenzamide
SMILESO=C(NCC(F)F)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C15H12BrClF2N2O5S/c16-7-1-2-11(22)12(3-7)27(25,26)21-10-5-8(17)4-9(14(10)23)15(24)20-6-13(18)19/h1-5,13,21-23H,6H2,(H,20,24)
InChIKeyDCBRRMQNBNRRTM-UHFFFAOYSA-N
MW485.69 g/mol
LogP3.31
Rot. Bonds6

About 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-N-(2,2-difluoroethyl)-2-hydroxybenzamide

3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-N-(2,2-difluoroethyl)-2-hydroxybenzamide (PubChem CID 165153320) has the molecular formula C15H12BrClF2N2O5S and a molecular weight of 485.69 g/mol. Its IUPAC name is 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-N-(2,2-difluoroethyl)-2-hydroxybenzamide.

Molecular Properties

Compound Name3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-N-(2,2-difluoroethyl)-2-hydroxybenzamide
PubChem CID165153320
Molecular FormulaC15H12BrClF2N2O5S
Molecular Weight485.69 g/mol
Exact Mass483.93
IUPAC Name3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-N-(2,2-difluoroethyl)-2-hydroxybenzamide
SMILESO=C(NCC(F)F)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C15H12BrClF2N2O5S/c16-7-1-2-11(22)12(3-7)27(25,26)21-10-5-8(17)4-9(14(10)23)15(24)20-6-13(18)19/h1-5,13,21-23H,6H2,(H,20,24)
InChIKeyDCBRRMQNBNRRTM-UHFFFAOYSA-N
XLogP3.31
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.69
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-chloro-N-(2,2-difluoroethyl)-2-hydroxybenzamide?
The IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-N-(2,2-difluoroethyl)-2-hydroxybenzamide (CID 165153320) is 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-N-(2,2-difluoroethyl)-2-hydroxybenzamide.
What is the SMILES notation for 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-N-(2,2-difluoroethyl)-2-hydroxybenzamide?
The canonical SMILES for 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-N-(2,2-difluoroethyl)-2-hydroxybenzamide is O=C(NCC(F)F)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O.
What is the InChIKey of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-N-(2,2-difluoroethyl)-2-hydroxybenzamide?
The InChIKey is DCBRRMQNBNRRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClF2N2O5S/c16-7-1-2-11(22)12(3-7)27(25,26)21-10-5-8(17)4-9(14(10)23)15(24)20-6-13(18)19/h1-5,13,21-23H,6H2,(H,20,24).
What are the key properties of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-N-(2,2-difluoroethyl)-2-hydroxybenzamide?
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-N-(2,2-difluoroethyl)-2-hydroxybenzamide has a molecular weight of 485.69 g/mol, XLogP of 3.31, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-N-(2,2-difluoroethyl)-2-hydroxybenzamide is sourced from PubChem (CID 165153320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).