(5R,7R)-3-bromo-N-[2-(4-sulfamoylphenyl)ethyl]adamantane-1-carboxamide

C19H25BrN2O3S — CID 98392780

IUPAC(5R,7R)-3-bromo-N-[2-(4-sulfamoylphenyl)ethyl]adamantane-1-carboxamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1
InChIInChI=1S/C19H25BrN2O3S/c20-19-10-14-7-15(11-19)9-18(8-14,12-19)17(23)22-6-5-13-1-3-16(4-2-13)26(21,24)25/h1-4,14-15H,5-12H2,(H,22,23)(H2,21,24,25)/t14-,15-,18?,19?/m1/s1
InChIKeyRUJZODVPSYMBAB-QAQJPARQSA-N
MW441.39 g/mol
LogP2.73
Rot. Bonds5

About (5R,7R)-3-bromo-N-[2-(4-sulfamoylphenyl)ethyl]adamantane-1-carboxamide

(5R,7R)-3-bromo-N-[2-(4-sulfamoylphenyl)ethyl]adamantane-1-carboxamide (PubChem CID 98392780) has the molecular formula C19H25BrN2O3S and a molecular weight of 441.39 g/mol. Its IUPAC name is (5R,7R)-3-bromo-N-[2-(4-sulfamoylphenyl)ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5R,7R)-3-bromo-N-[2-(4-sulfamoylphenyl)ethyl]adamantane-1-carboxamide
PubChem CID98392780
Molecular FormulaC19H25BrN2O3S
Molecular Weight441.39 g/mol
Exact Mass440.08
IUPAC Name(5R,7R)-3-bromo-N-[2-(4-sulfamoylphenyl)ethyl]adamantane-1-carboxamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1
InChIInChI=1S/C19H25BrN2O3S/c20-19-10-14-7-15(11-19)9-18(8-14,12-19)17(23)22-6-5-13-1-3-16(4-2-13)26(21,24)25/h1-4,14-15H,5-12H2,(H,22,23)(H2,21,24,25)/t14-,15-,18?,19?/m1/s1
InChIKeyRUJZODVPSYMBAB-QAQJPARQSA-N
XLogP2.73
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.39
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R,7R)-3-bromo-N-[2-(4-hydroxyphenyl)ethyl]adamantane-1-carboxamide
CID 98471165
1-(1-adamantyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 2942269
3-bromo-N-[2-(2-fluorophenyl)ethyl]adamantane-1-carboxamide
CID 102603623
N-[2-(benzylsulfamoyl)ethyl]-3-bromoadamantane-1-carboxamide
CID 55795509
2,2-dichloro-1-methyl-N-[2-(4-sulfamoylphenyl)ethyl]cyclopropane-1-carboxamide
CID 46651331
1-methyl-N-[2-(4-sulfamoylphenyl)ethyl]cyclopentane-1-carboxamide
CID 78909729
2-(oxetan-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 84575707
3-bromo-N-(furan-2-ylmethyl)adamantane-1-carboxamide
CID 78533747
(5R,7R)-3-bromo-N-[2-[(6-methylpyridazin-3-yl)amino]ethyl]adamantane-1-carboxamide
CID 99803798
N-[2-(4-sulfamoylphenyl)ethyl]cyclopent-3-ene-1-carboxamide
CID 64766938
1-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]cyclopropane-1-carboxamide
CID 2650232
2-piperidin-4-yl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide;hydrochloride
CID 119673755

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-3-bromo-N-[2-(4-sulfamoylphenyl)ethyl]adamantane-1-carboxamide?
The IUPAC name of (5R,7R)-3-bromo-N-[2-(4-sulfamoylphenyl)ethyl]adamantane-1-carboxamide (CID 98392780) is (5R,7R)-3-bromo-N-[2-(4-sulfamoylphenyl)ethyl]adamantane-1-carboxamide.
What is the SMILES notation for (5R,7R)-3-bromo-N-[2-(4-sulfamoylphenyl)ethyl]adamantane-1-carboxamide?
The canonical SMILES for (5R,7R)-3-bromo-N-[2-(4-sulfamoylphenyl)ethyl]adamantane-1-carboxamide is NS(=O)(=O)c1ccc(CCNC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1.
What is the InChIKey of (5R,7R)-3-bromo-N-[2-(4-sulfamoylphenyl)ethyl]adamantane-1-carboxamide?
The InChIKey is RUJZODVPSYMBAB-QAQJPARQSA-N. The full InChI is InChI=1S/C19H25BrN2O3S/c20-19-10-14-7-15(11-19)9-18(8-14,12-19)17(23)22-6-5-13-1-3-16(4-2-13)26(21,24)25/h1-4,14-15H,5-12H2,(H,22,23)(H2,21,24,25)/t14-,15-,18?,19?/m1/s1.
What are the key properties of (5R,7R)-3-bromo-N-[2-(4-sulfamoylphenyl)ethyl]adamantane-1-carboxamide?
(5R,7R)-3-bromo-N-[2-(4-sulfamoylphenyl)ethyl]adamantane-1-carboxamide has a molecular weight of 441.39 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-3-bromo-N-[2-(4-sulfamoylphenyl)ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 98392780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).