N-[2-(1-adamantyl)ethyl]-3,4-dimethoxybenzenesulfonamide

C20H29NO4S — CID 608453

IUPACN-[2-(1-adamantyl)ethyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCC23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C20H29NO4S/c1-24-18-4-3-17(10-19(18)25-2)26(22,23)21-6-5-20-11-14-7-15(12-20)9-16(8-14)13-20/h3-4,10,14-16,21H,5-9,11-13H2,1-2H3
InChIKeyFCNGGRNEUJAUMM-UHFFFAOYSA-N
MW379.52 g/mol
LogP3.59
Rot. Bonds7

About N-[2-(1-adamantyl)ethyl]-3,4-dimethoxybenzenesulfonamide

N-[2-(1-adamantyl)ethyl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 608453) has the molecular formula C20H29NO4S and a molecular weight of 379.52 g/mol. Its IUPAC name is N-[2-(1-adamantyl)ethyl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1-adamantyl)ethyl]-3,4-dimethoxybenzenesulfonamide
PubChem CID608453
Molecular FormulaC20H29NO4S
Molecular Weight379.52 g/mol
Exact Mass379.18
IUPAC NameN-[2-(1-adamantyl)ethyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCC23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C20H29NO4S/c1-24-18-4-3-17(10-19(18)25-2)26(22,23)21-6-5-20-11-14-7-15(12-20)9-16(8-14)13-20/h3-4,10,14-16,21H,5-9,11-13H2,1-2H3
InChIKeyFCNGGRNEUJAUMM-UHFFFAOYSA-N
XLogP3.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1,3-dioxolan-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide
CID 110369999
N-(cycloheptylmethyl)-3,4-dimethoxybenzenesulfonamide
CID 3739924
N-(2-ethylsulfanylethyl)-3,4-dimethoxybenzenesulfonamide
CID 3376302
N-(3-aminobutyl)-3,4-dimethoxybenzenesulfonamide;hydrochloride
CID 119972364
N-[2-(1-adamantyl)ethyl]-4-ethoxynaphthalene-1-sulfonamide
CID 3605939
3,4-dimethoxy-N-[3-(4-methylpiperidin-1-yl)propyl]benzenesulfonamide
CID 8844162
3-[(3,4-dimethoxyphenyl)sulfonylamino]propyl-diethylazanium
CID 9263864
3,4-dimethoxy-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 47203510
methyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate
CID 3747735
3,4-dimethoxy-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887427
3,4-dimethoxy-N-[(1-phenylcyclopropyl)methyl]benzenesulfonamide
CID 42269288
N-[2-(4-fluorophenoxy)ethyl]-3,4-dimethoxybenzenesulfonamide
CID 30365751

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyl)ethyl]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[2-(1-adamantyl)ethyl]-3,4-dimethoxybenzenesulfonamide (CID 608453) is N-[2-(1-adamantyl)ethyl]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(1-adamantyl)ethyl]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[2-(1-adamantyl)ethyl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCC23CC4CC(CC(C4)C2)C3)cc1OC.
What is the InChIKey of N-[2-(1-adamantyl)ethyl]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is FCNGGRNEUJAUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4S/c1-24-18-4-3-17(10-19(18)25-2)26(22,23)21-6-5-20-11-14-7-15(12-20)9-16(8-14)13-20/h3-4,10,14-16,21H,5-9,11-13H2,1-2H3.
What are the key properties of N-[2-(1-adamantyl)ethyl]-3,4-dimethoxybenzenesulfonamide?
N-[2-(1-adamantyl)ethyl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 379.52 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantyl)ethyl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 608453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).