N-(4-bromo-2-fluorophenyl)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide

C21H18BrFN2O4S — CID 4009717

IUPACN-(4-bromo-2-fluorophenyl)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(Br)cc1F)C1CC(O)CN1S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H18BrFN2O4S/c22-15-6-8-19(18(23)10-15)24-21(27)20-11-16(26)12-25(20)30(28,29)17-7-5-13-3-1-2-4-14(13)9-17/h1-10,16,20,26H,11-12H2,(H,24,27)
InChIKeyVJXYSCNWWFOAPU-UHFFFAOYSA-N
MW493.35 g/mol
LogP3.50
Rot. Bonds4

About N-(4-bromo-2-fluorophenyl)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide

N-(4-bromo-2-fluorophenyl)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide (PubChem CID 4009717) has the molecular formula C21H18BrFN2O4S and a molecular weight of 493.35 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
PubChem CID4009717
Molecular FormulaC21H18BrFN2O4S
Molecular Weight493.35 g/mol
Exact Mass492.02
IUPAC NameN-(4-bromo-2-fluorophenyl)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(Br)cc1F)C1CC(O)CN1S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H18BrFN2O4S/c22-15-6-8-19(18(23)10-15)24-21(27)20-11-16(26)12-25(20)30(28,29)17-7-5-13-3-1-2-4-14(13)9-17/h1-10,16,20,26H,11-12H2,(H,24,27)
InChIKeyVJXYSCNWWFOAPU-UHFFFAOYSA-N
XLogP3.50
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.35
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromo-2-fluorophenyl)-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 123755413
methyl (2R,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 7987004
tert-butyl (4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 70002765
(2R,4R)-1-(3,4-difluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000902
(2S,4S)-N-[2-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide
CID 40957516
1-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]-3-phenylurea
CID 87884537
3,4-dihydro-1H-isoquinolin-2-yl-[(2R,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methanone
CID 6591452
1-(4-bromophenyl)sulfonyl-N-(2,4-difluorophenyl)piperidine-2-carboxamide
CID 42933740
4-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]benzoic acid
CID 18618280
(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide;2,2,2-trifluoroacetic acid
CID 87884483
(3S,5R)-1-naphthalen-2-ylsulfonyl-5-(phenoxymethyl)pyrrolidin-3-ol
CID 69429484
1-(benzenesulfonyl)-N-(4-bromo-2-fluorophenyl)piperidine-4-carboxamide
CID 4656098

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide (CID 4009717) is N-(4-bromo-2-fluorophenyl)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide is O=C(Nc1ccc(Br)cc1F)C1CC(O)CN1S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is VJXYSCNWWFOAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrFN2O4S/c22-15-6-8-19(18(23)10-15)24-21(27)20-11-16(26)12-25(20)30(28,29)17-7-5-13-3-1-2-4-14(13)9-17/h1-10,16,20,26H,11-12H2,(H,24,27).
What are the key properties of N-(4-bromo-2-fluorophenyl)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide?
N-(4-bromo-2-fluorophenyl)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 493.35 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 4009717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).