3-bromo-N-(2-fluoro-5-methylsulfonylphenyl)adamantane-1-carboxamide

C18H21BrFNO3S — CID 55369511

IUPAC3-bromo-N-(2-fluoro-5-methylsulfonylphenyl)adamantane-1-carboxamide
SMILESCS(=O)(=O)c1ccc(F)c(NC(=O)C23CC4CC(CC(Br)(C4)C2)C3)c1
InChIInChI=1S/C18H21BrFNO3S/c1-25(23,24)13-2-3-14(20)15(5-13)21-16(22)17-6-11-4-12(7-17)9-18(19,8-11)10-17/h2-3,5,11-12H,4,6-10H2,1H3,(H,21,22)
InChIKeyYMIBNCFEWQNGDY-UHFFFAOYSA-N
MW430.34 g/mol
LogP3.90
Rot. Bonds3

About 3-bromo-N-(2-fluoro-5-methylsulfonylphenyl)adamantane-1-carboxamide

3-bromo-N-(2-fluoro-5-methylsulfonylphenyl)adamantane-1-carboxamide (PubChem CID 55369511) has the molecular formula C18H21BrFNO3S and a molecular weight of 430.34 g/mol. Its IUPAC name is 3-bromo-N-(2-fluoro-5-methylsulfonylphenyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(2-fluoro-5-methylsulfonylphenyl)adamantane-1-carboxamide
PubChem CID55369511
Molecular FormulaC18H21BrFNO3S
Molecular Weight430.34 g/mol
Exact Mass429.04
IUPAC Name3-bromo-N-(2-fluoro-5-methylsulfonylphenyl)adamantane-1-carboxamide
SMILESCS(=O)(=O)c1ccc(F)c(NC(=O)C23CC4CC(CC(Br)(C4)C2)C3)c1
InChIInChI=1S/C18H21BrFNO3S/c1-25(23,24)13-2-3-14(20)15(5-13)21-16(22)17-6-11-4-12(7-17)9-18(19,8-11)10-17/h2-3,5,11-12H,4,6-10H2,1H3,(H,21,22)
InChIKeyYMIBNCFEWQNGDY-UHFFFAOYSA-N
XLogP3.90
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S,7R)-3-bromo-N-(4-chlorophenyl)adamantane-1-carboxamide
CID 8762451
(5S,7R)-3-chloro-N-(5-chloro-2-fluorophenyl)adamantane-1-carboxamide
CID 8759479
(5S,7R)-3-bromo-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide
CID 7698259
3-bromo-N-(2-chloro-4-methylphenyl)adamantane-1-carboxamide
CID 55342373
(5S,7R)-3-bromo-N-(2-methoxyphenyl)adamantane-1-carboxamide
CID 7732999
N-(2-fluoro-5-methylsulfonylphenyl)-4-methylpiperidine-4-carboxamide
CID 63121700
1-(aminomethyl)-N-(2-fluoro-5-methylsulfonylphenyl)cyclopropane-1-carboxamide
CID 115452495
(5R,7R)-3-chloro-N-(4-methylsulfonylphenyl)adamantane-1-carboxamide
CID 98349263
N-(2-fluoro-5-methylsulfonylphenyl)cyclohexanecarboxamide
CID 31929476
3-(4-methylphenyl)-N-(3-methylsulfonylphenyl)adamantane-1-carboxamide
CID 55416136
N-(2-fluoro-5-methylsulfonylphenyl)-3-methylpiperidine-3-carboxamide
CID 63130876
N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-bromoadamantane-1-carboxamide
CID 55461350

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-fluoro-5-methylsulfonylphenyl)adamantane-1-carboxamide?
The IUPAC name of 3-bromo-N-(2-fluoro-5-methylsulfonylphenyl)adamantane-1-carboxamide (CID 55369511) is 3-bromo-N-(2-fluoro-5-methylsulfonylphenyl)adamantane-1-carboxamide.
What is the SMILES notation for 3-bromo-N-(2-fluoro-5-methylsulfonylphenyl)adamantane-1-carboxamide?
The canonical SMILES for 3-bromo-N-(2-fluoro-5-methylsulfonylphenyl)adamantane-1-carboxamide is CS(=O)(=O)c1ccc(F)c(NC(=O)C23CC4CC(CC(Br)(C4)C2)C3)c1.
What is the InChIKey of 3-bromo-N-(2-fluoro-5-methylsulfonylphenyl)adamantane-1-carboxamide?
The InChIKey is YMIBNCFEWQNGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFNO3S/c1-25(23,24)13-2-3-14(20)15(5-13)21-16(22)17-6-11-4-12(7-17)9-18(19,8-11)10-17/h2-3,5,11-12H,4,6-10H2,1H3,(H,21,22).
What are the key properties of 3-bromo-N-(2-fluoro-5-methylsulfonylphenyl)adamantane-1-carboxamide?
3-bromo-N-(2-fluoro-5-methylsulfonylphenyl)adamantane-1-carboxamide has a molecular weight of 430.34 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-fluoro-5-methylsulfonylphenyl)adamantane-1-carboxamide is sourced from PubChem (CID 55369511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).