N-[2-(1-adamantyl)ethyl]-2,5-dimethoxybenzenesulfonamide

C20H29NO4S — CID 585497

IUPACN-[2-(1-adamantyl)ethyl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NCCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C20H29NO4S/c1-24-17-3-4-18(25-2)19(10-17)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
InChIKeyLGSYTXSWYBLVFT-UHFFFAOYSA-N
MW379.52 g/mol
LogP3.59
Rot. Bonds7

About N-[2-(1-adamantyl)ethyl]-2,5-dimethoxybenzenesulfonamide

N-[2-(1-adamantyl)ethyl]-2,5-dimethoxybenzenesulfonamide (PubChem CID 585497) has the molecular formula C20H29NO4S and a molecular weight of 379.52 g/mol. Its IUPAC name is N-[2-(1-adamantyl)ethyl]-2,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1-adamantyl)ethyl]-2,5-dimethoxybenzenesulfonamide
PubChem CID585497
Molecular FormulaC20H29NO4S
Molecular Weight379.52 g/mol
Exact Mass379.18
IUPAC NameN-[2-(1-adamantyl)ethyl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NCCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C20H29NO4S/c1-24-17-3-4-18(25-2)19(10-17)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
InChIKeyLGSYTXSWYBLVFT-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-adamantyloxy)ethyl]-2,5-diethoxybenzenesulfonamide
CID 3361071
2,5-dimethoxy-N-(2-phenylethyl)benzenesulfonamide
CID 648432
2,5-dimethoxy-N-(3-methylbutyl)benzenesulfonamide
CID 16194106
2,5-dimethoxy-N-(3-phenylpropyl)benzenesulfonamide
CID 3543875
2,5-dimethoxy-N-(1-methyl-3-phenylpropyl)benzenesulfonamide
CID 3855527
1-(Adamantan-1-yl)-4-(2,5-dimethoxybenzenesulfonyl)piperazine
CID 3239959
Benzenesulfonamide, N-[2-(adamantan-1-yloxy)ethyl]-2,5-dimethoxy-
CID 4679609
N-[2-(1-cyclohexenyl)ethyl]-2,5-dimethoxybenzenesulfonamide
CID 768895
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

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyl)ethyl]-2,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-[2-(1-adamantyl)ethyl]-2,5-dimethoxybenzenesulfonamide (CID 585497) is N-[2-(1-adamantyl)ethyl]-2,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(1-adamantyl)ethyl]-2,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[2-(1-adamantyl)ethyl]-2,5-dimethoxybenzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)NCCC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of N-[2-(1-adamantyl)ethyl]-2,5-dimethoxybenzenesulfonamide?
The InChIKey is LGSYTXSWYBLVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4S/c1-24-17-3-4-18(25-2)19(10-17)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]-2,5-dimethoxybenzenesulfonamide?
N-[2-(1-adamantyl)ethyl]-2,5-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]-2,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 585497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).