N-[2-(1-adamantyl)ethyl]-4-methoxybenzenesulfonamide

C19H27NO3S — CID 598878

IUPACN-[2-(1-adamantyl)ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H27NO3S/c1-23-17-2-4-18(5-3-17)24(21,22)20-7-6-19-11-14-8-15(12-19)10-16(9-14)13-19/h2-5,14-16,20H,6-13H2,1H3
InChIKeySSEATBRBDSYAJJ-UHFFFAOYSA-N
MW349.50 g/mol
LogP3.58
Rot. Bonds6

About N-[2-(1-adamantyl)ethyl]-4-methoxybenzenesulfonamide

N-[2-(1-adamantyl)ethyl]-4-methoxybenzenesulfonamide (PubChem CID 598878) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is N-[2-(1-adamantyl)ethyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1-adamantyl)ethyl]-4-methoxybenzenesulfonamide
PubChem CID598878
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC NameN-[2-(1-adamantyl)ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H27NO3S/c1-23-17-2-4-18(5-3-17)24(21,22)20-7-6-19-11-14-8-15(12-19)10-16(9-14)13-19/h2-5,14-16,20H,6-13H2,1H3
InChIKeySSEATBRBDSYAJJ-UHFFFAOYSA-N
XLogP3.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-N-(4-phenylbutan-2-yl)benzenesulfonamide
CID 2915782
4-methoxy-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 868666
4-Methoxy-N-(3-phenylpropyl)benzenesulfonamide
CID 1718316
4-Methoxy-N-phenethyl-benzenesulfonamide
CID 739803
4-ethoxy-N-(2-methylcyclohexyl)benzenesulfonamide
CID 2980145
N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide
CID 841713
N-(1-adamantyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 168340989
CID 134793289
CID 134793289
N-[1-(adamantan-1-yl)propyl]-2-methoxy-5-methylbenzene-1-sulfonamide
CID 562655
N-(1-Adamantylmethyl)-3,4-dimethoxybenzenesulfonamide
CID 584842
N-(1-Adamantylmethyl)-4-methoxybenzenesulfonamide
CID 584875
N-(1-Adamantan-1-yl-propyl)-2,5-dimethoxy-benzenesulfonamide
CID 585047

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyl)ethyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[2-(1-adamantyl)ethyl]-4-methoxybenzenesulfonamide (CID 598878) is N-[2-(1-adamantyl)ethyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(1-adamantyl)ethyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-(1-adamantyl)ethyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-[2-(1-adamantyl)ethyl]-4-methoxybenzenesulfonamide?
The InChIKey is SSEATBRBDSYAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3S/c1-23-17-2-4-18(5-3-17)24(21,22)20-7-6-19-11-14-8-15(12-19)10-16(9-14)13-19/h2-5,14-16,20H,6-13H2,1H3.
What are the key properties of N-[2-(1-adamantyl)ethyl]-4-methoxybenzenesulfonamide?
N-[2-(1-adamantyl)ethyl]-4-methoxybenzenesulfonamide has a molecular weight of 349.50 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantyl)ethyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 598878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).