N-[2-(benzylsulfamoyl)ethyl]-3-bromoadamantane-1-carboxamide

C20H27BrN2O3S — CID 55795509

IUPACN-[2-(benzylsulfamoyl)ethyl]-3-bromoadamantane-1-carboxamide
SMILESO=C(NCCS(=O)(=O)NCc1ccccc1)C12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C20H27BrN2O3S/c21-20-11-16-8-17(12-20)10-19(9-16,14-20)18(24)22-6-7-27(25,26)23-13-15-4-2-1-3-5-15/h1-5,16-17,23H,6-14H2,(H,22,24)
InChIKeyXZRGTWQIACBYOW-UHFFFAOYSA-N
MW455.42 g/mol
LogP2.96
Rot. Bonds7

About N-[2-(benzylsulfamoyl)ethyl]-3-bromoadamantane-1-carboxamide

N-[2-(benzylsulfamoyl)ethyl]-3-bromoadamantane-1-carboxamide (PubChem CID 55795509) has the molecular formula C20H27BrN2O3S and a molecular weight of 455.42 g/mol. Its IUPAC name is N-[2-(benzylsulfamoyl)ethyl]-3-bromoadamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(benzylsulfamoyl)ethyl]-3-bromoadamantane-1-carboxamide
PubChem CID55795509
Molecular FormulaC20H27BrN2O3S
Molecular Weight455.42 g/mol
Exact Mass454.09
IUPAC NameN-[2-(benzylsulfamoyl)ethyl]-3-bromoadamantane-1-carboxamide
SMILESO=C(NCCS(=O)(=O)NCc1ccccc1)C12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C20H27BrN2O3S/c21-20-11-16-8-17(12-20)10-19(9-16,14-20)18(24)22-6-7-27(25,26)23-13-15-4-2-1-3-5-15/h1-5,16-17,23H,6-14H2,(H,22,24)
InChIKeyXZRGTWQIACBYOW-UHFFFAOYSA-N
XLogP2.96
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 52.96
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

(5S,7R)-N-benzyl-3-bromoadamantane-1-carboxamide
CID 2384610
(5R,7R)-3-bromo-N-[2-(4-sulfamoylphenyl)ethyl]adamantane-1-carboxamide
CID 98392780
(5R,7R)-3-bromo-N-[2-(4-hydroxyphenyl)ethyl]adamantane-1-carboxamide
CID 98471165
3-bromo-N-[2-(2-fluorophenyl)ethyl]adamantane-1-carboxamide
CID 102603623
3-bromo-N-(furan-2-ylmethyl)adamantane-1-carboxamide
CID 78533747
(5R,7R)-3-bromo-N-[(2S)-2-(dimethylamino)-2-phenylethyl]adamantane-1-carboxamide
CID 99848104
(5R,7R)-N-(1-adamantylmethyl)-3-bromoadamantane-1-carboxamide
CID 98385845
N-[2-(benzylsulfamoyl)ethyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119723679
4-[2-(benzylsulfamoyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672900
N'-(3-bromoadamantane-1-carbonyl)furan-2-carbohydrazide
CID 4842706
3-bromo-N-[(3-methylthiophen-2-yl)methyl]adamantane-1-carboxamide
CID 134056530
(5R,7R)-3-bromo-N-[2-[(6-methylpyridazin-3-yl)amino]ethyl]adamantane-1-carboxamide
CID 99803798

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylsulfamoyl)ethyl]-3-bromoadamantane-1-carboxamide?
The IUPAC name of N-[2-(benzylsulfamoyl)ethyl]-3-bromoadamantane-1-carboxamide (CID 55795509) is N-[2-(benzylsulfamoyl)ethyl]-3-bromoadamantane-1-carboxamide.
What is the SMILES notation for N-[2-(benzylsulfamoyl)ethyl]-3-bromoadamantane-1-carboxamide?
The canonical SMILES for N-[2-(benzylsulfamoyl)ethyl]-3-bromoadamantane-1-carboxamide is O=C(NCCS(=O)(=O)NCc1ccccc1)C12CC3CC(CC(Br)(C3)C1)C2.
What is the InChIKey of N-[2-(benzylsulfamoyl)ethyl]-3-bromoadamantane-1-carboxamide?
The InChIKey is XZRGTWQIACBYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2O3S/c21-20-11-16-8-17(12-20)10-19(9-16,14-20)18(24)22-6-7-27(25,26)23-13-15-4-2-1-3-5-15/h1-5,16-17,23H,6-14H2,(H,22,24).
What are the key properties of N-[2-(benzylsulfamoyl)ethyl]-3-bromoadamantane-1-carboxamide?
N-[2-(benzylsulfamoyl)ethyl]-3-bromoadamantane-1-carboxamide has a molecular weight of 455.42 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylsulfamoyl)ethyl]-3-bromoadamantane-1-carboxamide is sourced from PubChem (CID 55795509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).