3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-N-(3,3-difluorocyclobutyl)-2-hydroxy-5-methylbenzamide

C18H17BrF2N2O5S — CID 167695584

IUPAC3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-N-(3,3-difluorocyclobutyl)-2-hydroxy-5-methylbenzamide
SMILESCc1cc(NS(=O)(=O)c2cc(Br)ccc2O)c(O)c(C(=O)NC2CC(F)(F)C2)c1
InChIInChI=1S/C18H17BrF2N2O5S/c1-9-4-12(17(26)22-11-7-18(20,21)8-11)16(25)13(5-9)23-29(27,28)15-6-10(19)2-3-14(15)24/h2-6,11,23-25H,7-8H2,1H3,(H,22,26)
InChIKeyXPJIKMKTXYBRPL-UHFFFAOYSA-N
MW491.31 g/mol
LogP3.50
Rot. Bonds5

About 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-N-(3,3-difluorocyclobutyl)-2-hydroxy-5-methylbenzamide

3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-N-(3,3-difluorocyclobutyl)-2-hydroxy-5-methylbenzamide (PubChem CID 167695584) has the molecular formula C18H17BrF2N2O5S and a molecular weight of 491.31 g/mol. Its IUPAC name is 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-N-(3,3-difluorocyclobutyl)-2-hydroxy-5-methylbenzamide.

Molecular Properties

Compound Name3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-N-(3,3-difluorocyclobutyl)-2-hydroxy-5-methylbenzamide
PubChem CID167695584
Molecular FormulaC18H17BrF2N2O5S
Molecular Weight491.31 g/mol
Exact Mass490.00
IUPAC Name3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-N-(3,3-difluorocyclobutyl)-2-hydroxy-5-methylbenzamide
SMILESCc1cc(NS(=O)(=O)c2cc(Br)ccc2O)c(O)c(C(=O)NC2CC(F)(F)C2)c1
InChIInChI=1S/C18H17BrF2N2O5S/c1-9-4-12(17(26)22-11-7-18(20,21)8-11)16(25)13(5-9)23-29(27,28)15-6-10(19)2-3-14(15)24/h2-6,11,23-25H,7-8H2,1H3,(H,22,26)
InChIKeyXPJIKMKTXYBRPL-UHFFFAOYSA-N
XLogP3.50
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.31
LogP ≤ 53.50
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]-N-(3,3-difluorocyclobutyl)-2-hydroxy-5-methylbenzamide?
The IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-N-(3,3-difluorocyclobutyl)-2-hydroxy-5-methylbenzamide (CID 167695584) is 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-N-(3,3-difluorocyclobutyl)-2-hydroxy-5-methylbenzamide.
What is the SMILES notation for 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-N-(3,3-difluorocyclobutyl)-2-hydroxy-5-methylbenzamide?
The canonical SMILES for 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-N-(3,3-difluorocyclobutyl)-2-hydroxy-5-methylbenzamide is Cc1cc(NS(=O)(=O)c2cc(Br)ccc2O)c(O)c(C(=O)NC2CC(F)(F)C2)c1.
What is the InChIKey of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-N-(3,3-difluorocyclobutyl)-2-hydroxy-5-methylbenzamide?
The InChIKey is XPJIKMKTXYBRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF2N2O5S/c1-9-4-12(17(26)22-11-7-18(20,21)8-11)16(25)13(5-9)23-29(27,28)15-6-10(19)2-3-14(15)24/h2-6,11,23-25H,7-8H2,1H3,(H,22,26).
What are the key properties of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-N-(3,3-difluorocyclobutyl)-2-hydroxy-5-methylbenzamide?
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-N-(3,3-difluorocyclobutyl)-2-hydroxy-5-methylbenzamide has a molecular weight of 491.31 g/mol, XLogP of 3.50, 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]-N-(3,3-difluorocyclobutyl)-2-hydroxy-5-methylbenzamide is sourced from PubChem (CID 167695584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).