2-bromo-4-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide

C17H16BrFN2O4S — CID 29265094

IUPAC2-bromo-4-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
SMILESO=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)c1ccc(F)cc1Br
InChIInChI=1S/C17H16BrFN2O4S/c18-14-9-11(19)3-5-13(14)17(23)20-15-10-12(4-6-16(15)22)26(24,25)21-7-1-2-8-21/h3-6,9-10,22H,1-2,7-8H2,(H,20,23)
InChIKeyWRERNJUIKISIGT-UHFFFAOYSA-N
MW443.29 g/mol
LogP3.33
Rot. Bonds4

About 2-bromo-4-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide

2-bromo-4-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide (PubChem CID 29265094) has the molecular formula C17H16BrFN2O4S and a molecular weight of 443.29 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
PubChem CID29265094
Molecular FormulaC17H16BrFN2O4S
Molecular Weight443.29 g/mol
Exact Mass442.00
IUPAC Name2-bromo-4-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
SMILESO=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)c1ccc(F)cc1Br
InChIInChI=1S/C17H16BrFN2O4S/c18-14-9-11(19)3-5-13(14)17(23)20-15-10-12(4-6-16(15)22)26(24,25)21-7-1-2-8-21/h3-6,9-10,22H,1-2,7-8H2,(H,20,23)
InChIKeyWRERNJUIKISIGT-UHFFFAOYSA-N
XLogP3.33
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.29
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-fluorophenyl)sulfonylamino]-N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)benzamide;hydrochloride
CID 15945362
2,3-dichloro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 18108806
2,4-difluoro-N-[4-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-4-oxobutyl]benzamide
CID 24596743
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)naphthalene-1-carboxamide
CID 46652299
N-(4-fluoro-2-methylphenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 26239904
3-[(4-fluorophenyl)sulfonylamino]-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 24540288
4-fluoro-2-iodo-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 38887662
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-morpholin-4-ylsulfonylbenzamide
CID 27672653
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3,5-dimethoxybenzamide
CID 27672633
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 51186069
2-bromo-N-(2-bromophenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26913737
2-bromo-N-(2-fluoro-5-methylphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26881892

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide?
The IUPAC name of 2-bromo-4-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide (CID 29265094) is 2-bromo-4-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide?
The canonical SMILES for 2-bromo-4-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide is O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide?
The InChIKey is WRERNJUIKISIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN2O4S/c18-14-9-11(19)3-5-13(14)17(23)20-15-10-12(4-6-16(15)22)26(24,25)21-7-1-2-8-21/h3-6,9-10,22H,1-2,7-8H2,(H,20,23).
What are the key properties of 2-bromo-4-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide?
2-bromo-4-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide has a molecular weight of 443.29 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide is sourced from PubChem (CID 29265094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).