N-[(2-methoxy-2-adamantyl)methyl]-2,5-dimethylbenzenesulfonamide

C20H29NO3S — CID 90624211

IUPACN-[(2-methoxy-2-adamantyl)methyl]-2,5-dimethylbenzenesulfonamide
SMILESCOC1(CNS(=O)(=O)c2cc(C)ccc2C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H29NO3S/c1-13-4-5-14(2)19(6-13)25(22,23)21-12-20(24-3)17-8-15-7-16(10-17)11-18(20)9-15/h4-6,15-18,21H,7-12H2,1-3H3
InChIKeyLDYJSMMAXQGGMM-UHFFFAOYSA-N
MW363.52 g/mol
LogP3.42
Rot. Bonds5

About N-[(2-methoxy-2-adamantyl)methyl]-2,5-dimethylbenzenesulfonamide

N-[(2-methoxy-2-adamantyl)methyl]-2,5-dimethylbenzenesulfonamide (PubChem CID 90624211) has the molecular formula C20H29NO3S and a molecular weight of 363.52 g/mol. Its IUPAC name is N-[(2-methoxy-2-adamantyl)methyl]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2-methoxy-2-adamantyl)methyl]-2,5-dimethylbenzenesulfonamide
PubChem CID90624211
Molecular FormulaC20H29NO3S
Molecular Weight363.52 g/mol
Exact Mass363.19
IUPAC NameN-[(2-methoxy-2-adamantyl)methyl]-2,5-dimethylbenzenesulfonamide
SMILESCOC1(CNS(=O)(=O)c2cc(C)ccc2C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H29NO3S/c1-13-4-5-14(2)19(6-13)25(22,23)21-12-20(24-3)17-8-15-7-16(10-17)11-18(20)9-15/h4-6,15-18,21H,7-12H2,1-3H3
InChIKeyLDYJSMMAXQGGMM-UHFFFAOYSA-N
XLogP3.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.52
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-methoxy-2-adamantyl)methyl]naphthalene-1-sulfonamide
CID 90624243
N-[(2-methoxy-2-adamantyl)methyl]-5-methylthiophene-2-sulfonamide
CID 90624207
N-[(2-methoxy-2-adamantyl)methyl]-3-methyl-4-propoxybenzenesulfonamide
CID 90624265
(E)-N-[(2-methoxy-2-adamantyl)methyl]-2-(4-methylphenyl)ethenesulfonamide
CID 90624271
N-[[1-(4-methoxyphenyl)cyclopropyl]methyl]-2,5-dimethylbenzenesulfonamide
CID 42269408
N-[(1-aminocyclohexyl)methyl]-2,5-dimethylbenzenesulfonamide
CID 43598135
N-butyl-2,5-dimethylbenzenesulfonamide
CID 2414109
N-(6-chlorohexyl)-2,5-dimethylbenzenesulfonamide
CID 114008809
N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-2,5-dimethylbenzenesulfonamide
CID 27450983
N-(2-amino-2-methylpropyl)-2,5-dimethylbenzenesulfonamide;hydrochloride
CID 119988451
2,5-dimethyl-N-undecylbenzenesulfonamide
CID 19681448
2,5-dimethyl-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 119965080

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-2-adamantyl)methyl]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[(2-methoxy-2-adamantyl)methyl]-2,5-dimethylbenzenesulfonamide (CID 90624211) is N-[(2-methoxy-2-adamantyl)methyl]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(2-methoxy-2-adamantyl)methyl]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(2-methoxy-2-adamantyl)methyl]-2,5-dimethylbenzenesulfonamide is COC1(CNS(=O)(=O)c2cc(C)ccc2C)C2CC3CC(C2)CC1C3.
What is the InChIKey of N-[(2-methoxy-2-adamantyl)methyl]-2,5-dimethylbenzenesulfonamide?
The InChIKey is LDYJSMMAXQGGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3S/c1-13-4-5-14(2)19(6-13)25(22,23)21-12-20(24-3)17-8-15-7-16(10-17)11-18(20)9-15/h4-6,15-18,21H,7-12H2,1-3H3.
What are the key properties of N-[(2-methoxy-2-adamantyl)methyl]-2,5-dimethylbenzenesulfonamide?
N-[(2-methoxy-2-adamantyl)methyl]-2,5-dimethylbenzenesulfonamide has a molecular weight of 363.52 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-2-adamantyl)methyl]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 90624211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).