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

C17H14BrClF2N2O5S — CID 155598145

IUPAC3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-N-(3,3-difluorocyclobutyl)-2-hydroxybenzamide
SMILESO=C(NC1CC(F)(F)C1)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C17H14BrClF2N2O5S/c18-8-1-2-13(24)14(3-8)29(27,28)23-12-5-9(19)4-11(15(12)25)16(26)22-10-6-17(20,21)7-10/h1-5,10,23-25H,6-7H2,(H,22,26)
InChIKeyLNFZONBOTRXBMC-UHFFFAOYSA-N
MW511.73 g/mol
LogP3.84
Rot. Bonds5

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

3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-N-(3,3-difluorocyclobutyl)-2-hydroxybenzamide (PubChem CID 155598145) has the molecular formula C17H14BrClF2N2O5S and a molecular weight of 511.73 g/mol. Its IUPAC name is 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-N-(3,3-difluorocyclobutyl)-2-hydroxybenzamide.

Molecular Properties

Compound Name3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-N-(3,3-difluorocyclobutyl)-2-hydroxybenzamide
PubChem CID155598145
Molecular FormulaC17H14BrClF2N2O5S
Molecular Weight511.73 g/mol
Exact Mass509.95
IUPAC Name3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-N-(3,3-difluorocyclobutyl)-2-hydroxybenzamide
SMILESO=C(NC1CC(F)(F)C1)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C17H14BrClF2N2O5S/c18-8-1-2-13(24)14(3-8)29(27,28)23-12-5-9(19)4-11(15(12)25)16(26)22-10-6-17(20,21)7-10/h1-5,10,23-25H,6-7H2,(H,22,26)
InChIKeyLNFZONBOTRXBMC-UHFFFAOYSA-N
XLogP3.84
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.73
LogP ≤ 53.84
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-(3,3-difluorocyclobutyl)-2-hydroxybenzamide?
The IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-N-(3,3-difluorocyclobutyl)-2-hydroxybenzamide (CID 155598145) is 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-N-(3,3-difluorocyclobutyl)-2-hydroxybenzamide.
What is the SMILES notation for 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-N-(3,3-difluorocyclobutyl)-2-hydroxybenzamide?
The canonical SMILES for 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-N-(3,3-difluorocyclobutyl)-2-hydroxybenzamide is O=C(NC1CC(F)(F)C1)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O.
What is the InChIKey of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-N-(3,3-difluorocyclobutyl)-2-hydroxybenzamide?
The InChIKey is LNFZONBOTRXBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClF2N2O5S/c18-8-1-2-13(24)14(3-8)29(27,28)23-12-5-9(19)4-11(15(12)25)16(26)22-10-6-17(20,21)7-10/h1-5,10,23-25H,6-7H2,(H,22,26).
What are the key properties of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-N-(3,3-difluorocyclobutyl)-2-hydroxybenzamide?
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-N-(3,3-difluorocyclobutyl)-2-hydroxybenzamide has a molecular weight of 511.73 g/mol, XLogP of 3.84, 5 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-(3,3-difluorocyclobutyl)-2-hydroxybenzamide is sourced from PubChem (CID 155598145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).