N-(1-adamantylmethyl)-2-bromobenzenesulfonamide

C17H22BrNO2S — CID 3687690

IUPACN-(1-adamantylmethyl)-2-bromobenzenesulfonamide
SMILESO=S(=O)(NCC12CC3CC(CC(C3)C1)C2)c1ccccc1Br
InChIInChI=1S/C17H22BrNO2S/c18-15-3-1-2-4-16(15)22(20,21)19-11-17-8-12-5-13(9-17)7-14(6-12)10-17/h1-4,12-14,19H,5-11H2
InChIKeyDBMCGXCBHULGEM-UHFFFAOYSA-N
MW384.34 g/mol
LogP3.94
Rot. Bonds4

About N-(1-adamantylmethyl)-2-bromobenzenesulfonamide

N-(1-adamantylmethyl)-2-bromobenzenesulfonamide (PubChem CID 3687690) has the molecular formula C17H22BrNO2S and a molecular weight of 384.34 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-bromobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-bromobenzenesulfonamide
PubChem CID3687690
Molecular FormulaC17H22BrNO2S
Molecular Weight384.34 g/mol
Exact Mass383.06
IUPAC NameN-(1-adamantylmethyl)-2-bromobenzenesulfonamide
SMILESO=S(=O)(NCC12CC3CC(CC(C3)C1)C2)c1ccccc1Br
InChIInChI=1S/C17H22BrNO2S/c18-15-3-1-2-4-16(15)22(20,21)19-11-17-8-12-5-13(9-17)7-14(6-12)10-17/h1-4,12-14,19H,5-11H2
InChIKeyDBMCGXCBHULGEM-UHFFFAOYSA-N
XLogP3.94
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-adamantylmethyl)benzenesulfonamide
CID 22206704
N-(1-adamantylmethyl)-3-chloro-2-methylbenzenesulfonamide
CID 24891141
N-[[1-(aminomethyl)cyclobutyl]methyl]-2-bromobenzenesulfonamide
CID 115271965
N-(1-adamantylmethyl)-4-chlorobenzenesulfonamide
CID 19575240
2-bromo-N-[2-(cyclopropylamino)ethyl]benzenesulfonamide
CID 55100980
2-bromo-N-[(2-bromophenyl)methyl]benzenesulfonamide
CID 25146907
2-bromo-N-(2-ethylbutyl)benzenesulfonamide
CID 84548044
2-bromo-N-[(3-chlorocyclopentyl)methyl]benzenesulfonamide
CID 106135299
2-bromo-N-[(3-bromocyclohexyl)methyl]benzenesulfonamide
CID 114148306
N-(1-adamantylmethyl)-3-cyanobenzenesulfonamide
CID 7509882
2-bromo-N-[2-(methylsulfamoyl)ethyl]benzenesulfonamide
CID 102675926
4-(1-adamantylmethylsulfamoyl)benzamide
CID 86911830

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-bromobenzenesulfonamide?
The IUPAC name of N-(1-adamantylmethyl)-2-bromobenzenesulfonamide (CID 3687690) is N-(1-adamantylmethyl)-2-bromobenzenesulfonamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-bromobenzenesulfonamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-bromobenzenesulfonamide is O=S(=O)(NCC12CC3CC(CC(C3)C1)C2)c1ccccc1Br.
What is the InChIKey of N-(1-adamantylmethyl)-2-bromobenzenesulfonamide?
The InChIKey is DBMCGXCBHULGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2S/c18-15-3-1-2-4-16(15)22(20,21)19-11-17-8-12-5-13(9-17)7-14(6-12)10-17/h1-4,12-14,19H,5-11H2.
What are the key properties of N-(1-adamantylmethyl)-2-bromobenzenesulfonamide?
N-(1-adamantylmethyl)-2-bromobenzenesulfonamide has a molecular weight of 384.34 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-bromobenzenesulfonamide is sourced from PubChem (CID 3687690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).