N-(1-adamantylmethyl)-3,4-dimethoxybenzenesulfonamide

C19H27NO4S — CID 584842

IUPACN-(1-adamantylmethyl)-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C19H27NO4S/c1-23-17-4-3-16(8-18(17)24-2)25(21,22)20-12-19-9-13-5-14(10-19)7-15(6-13)11-19/h3-4,8,13-15,20H,5-7,9-12H2,1-2H3
InChIKeyDITNAGKYFWRBOO-UHFFFAOYSA-N
MW365.50 g/mol
LogP3.20
Rot. Bonds6

About N-(1-adamantylmethyl)-3,4-dimethoxybenzenesulfonamide

N-(1-adamantylmethyl)-3,4-dimethoxybenzenesulfonamide (PubChem CID 584842) has the molecular formula C19H27NO4S and a molecular weight of 365.50 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-3,4-dimethoxybenzenesulfonamide
PubChem CID584842
Molecular FormulaC19H27NO4S
Molecular Weight365.50 g/mol
Exact Mass365.17
IUPAC NameN-(1-adamantylmethyl)-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C19H27NO4S/c1-23-17-4-3-16(8-18(17)24-2)25(21,22)20-12-19-9-13-5-14(10-19)7-15(6-13)11-19/h3-4,8,13-15,20H,5-7,9-12H2,1-2H3
InChIKeyDITNAGKYFWRBOO-UHFFFAOYSA-N
XLogP3.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-Dimethoxy-N-phenethyl-benzenesulfonamide
CID 740562
3,4-dimethoxy-N-(3-methylbutyl)benzenesulfonamide
CID 768987
N-Benzyl-3,4-dimethoxybenzenesulfonamide
CID 571904
4-Benzyl-1-[(3,4-dimethoxyphenyl)sulfonyl]piperidine
CID 2185659
N-(cyclohexylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 4796846
N-(bicyclo[2.2.1]hept-5-en-2-ylmethyl)-3,4-dimethoxybenzenesulfonamide
CID 6471449
3,4-dimethoxy-N-(2-methylcyclohexyl)benzenesulfonamide
CID 3582410
N-(1-Adamantylmethyl)-4-methoxybenzenesulfonamide
CID 584875
N-(1-Adamantan-1-yl-propyl)-2,5-dimethoxy-benzenesulfonamide
CID 585047
N-[1-(1-Adamantyl)propyl]-3,4-dimethoxybenzenesulfonamide
CID 585208
N-[2-(adamantan-1-yl)ethyl]-2,5-dimethoxybenzene-1-sulfonamide
CID 585497
N-[2-(1-Adamantyl)ethyl]-4-methoxybenzenesulfonamide
CID 598878

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-(1-adamantylmethyl)-3,4-dimethoxybenzenesulfonamide (CID 584842) is N-(1-adamantylmethyl)-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-(1-adamantylmethyl)-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-(1-adamantylmethyl)-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCC23CC4CC(CC(C4)C2)C3)cc1OC.
What is the InChIKey of N-(1-adamantylmethyl)-3,4-dimethoxybenzenesulfonamide?
The InChIKey is DITNAGKYFWRBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4S/c1-23-17-4-3-16(8-18(17)24-2)25(21,22)20-12-19-9-13-5-14(10-19)7-15(6-13)11-19/h3-4,8,13-15,20H,5-7,9-12H2,1-2H3.
What are the key properties of N-(1-adamantylmethyl)-3,4-dimethoxybenzenesulfonamide?
N-(1-adamantylmethyl)-3,4-dimethoxybenzenesulfonamide has a molecular weight of 365.50 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 584842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).