N-(1-adamantylmethyl)-2,5-dimethoxybenzenesulfonamide

C19H27NO4S — CID 584860

IUPACN-(1-adamantylmethyl)-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C19H27NO4S/c1-23-16-3-4-17(24-2)18(8-16)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
InChIKeyCLJXKFUYMBTJQB-UHFFFAOYSA-N
MW365.50 g/mol
LogP3.20
Rot. Bonds6

About N-(1-adamantylmethyl)-2,5-dimethoxybenzenesulfonamide

N-(1-adamantylmethyl)-2,5-dimethoxybenzenesulfonamide (PubChem CID 584860) has the molecular formula C19H27NO4S and a molecular weight of 365.50 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2,5-dimethoxybenzenesulfonamide
PubChem CID584860
Molecular FormulaC19H27NO4S
Molecular Weight365.50 g/mol
Exact Mass365.17
IUPAC NameN-(1-adamantylmethyl)-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C19H27NO4S/c1-23-16-3-4-17(24-2)18(8-16)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
InChIKeyCLJXKFUYMBTJQB-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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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-(1-adamantylmethyl)-2,5-dimethoxybenzenesulfonamide (CID 584860) is N-(1-adamantylmethyl)-2,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-(1-adamantylmethyl)-2,5-dimethoxybenzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)NCC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of N-(1-adamantylmethyl)-2,5-dimethoxybenzenesulfonamide?
The InChIKey is CLJXKFUYMBTJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4S/c1-23-16-3-4-17(24-2)18(8-16)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)-2,5-dimethoxybenzenesulfonamide?
N-(1-adamantylmethyl)-2,5-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)-2,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 584860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).