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

C20H29NO4S — CID 19681579

IUPACN-[1-(1-adamantyl)ethyl]-2,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c(OC)c1
InChIInChI=1S/C20H29NO4S/c1-13(20-10-14-6-15(11-20)8-16(7-14)12-20)21-26(22,23)19-5-4-17(24-2)9-18(19)25-3/h4-5,9,13-16,21H,6-8,10-12H2,1-3H3
InChIKeyOFVMMZNEGJNYCI-UHFFFAOYSA-N
MW379.52 g/mol
LogP3.59
Rot. Bonds6

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

N-[1-(1-adamantyl)ethyl]-2,4-dimethoxybenzenesulfonamide (PubChem CID 19681579) has the molecular formula C20H29NO4S and a molecular weight of 379.52 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-2,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-2,4-dimethoxybenzenesulfonamide
PubChem CID19681579
Molecular FormulaC20H29NO4S
Molecular Weight379.52 g/mol
Exact Mass379.18
IUPAC NameN-[1-(1-adamantyl)ethyl]-2,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c(OC)c1
InChIInChI=1S/C20H29NO4S/c1-13(20-10-14-6-15(11-20)8-16(7-14)12-20)21-26(22,23)19-5-4-17(24-2)9-18(19)25-3/h4-5,9,13-16,21H,6-8,10-12H2,1-3H3
InChIKeyOFVMMZNEGJNYCI-UHFFFAOYSA-N
XLogP3.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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-[1-(1-adamantyl)ethyl]-2-methoxy-4-nitrobenzenesulfonamide
CID 55689590
N-[(1S)-1-(1-adamantyl)ethyl]benzenesulfonamide
CID 40554657
N-(2-amino-1-cyclopropylethyl)-2,4-dimethoxybenzenesulfonamide
CID 65188507
N-[1-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethoxybenzenesulfonamide
CID 22201254
2,4-dimethoxy-N-(4-methoxyphenyl)benzenesulfonamide
CID 22774026
N-[1-(4-tert-butylphenyl)ethyl]-2,4-dimethoxybenzenesulfonamide
CID 22772320
2,4-dimethoxy-N-[(1S)-1-pyridin-4-ylethyl]benzenesulfonamide
CID 40790424
N-[1-(1-adamantyl)ethyl]-4-ethylbenzenesulfonamide
CID 19681569
(E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 7929601
N-[1-(4-butan-2-ylphenyl)propyl]-2,4-dimethoxybenzenesulfonamide
CID 22201208
N-[1-(1-adamantyl)ethyl]-8-ethoxyquinoline-5-sulfonamide
CID 126478615
2,4-dimethoxy-N-(1-pyridin-2-ylethyl)benzenesulfonamide
CID 110724455

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-2,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-2,4-dimethoxybenzenesulfonamide (CID 19681579) is N-[1-(1-adamantyl)ethyl]-2,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-2,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-2,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c(OC)c1.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-2,4-dimethoxybenzenesulfonamide?
The InChIKey is OFVMMZNEGJNYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4S/c1-13(20-10-14-6-15(11-20)8-16(7-14)12-20)21-26(22,23)19-5-4-17(24-2)9-18(19)25-3/h4-5,9,13-16,21H,6-8,10-12H2,1-3H3.
What are the key properties of N-[1-(1-adamantyl)ethyl]-2,4-dimethoxybenzenesulfonamide?
N-[1-(1-adamantyl)ethyl]-2,4-dimethoxybenzenesulfonamide has a molecular weight of 379.52 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-2,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 19681579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).