N-[1-(1-adamantyl)pyrazol-3-yl]-2,5-dimethoxybenzenesulfonamide

C21H27N3O4S — CID 22205356

IUPACN-[1-(1-adamantyl)pyrazol-3-yl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)c1
InChIInChI=1S/C21H27N3O4S/c1-27-17-3-4-18(28-2)19(10-17)29(25,26)23-20-5-6-24(22-20)21-11-14-7-15(12-21)9-16(8-14)13-21/h3-6,10,14-16H,7-9,11-13H2,1-2H3,(H,22,23)
InChIKeyMXZIEAURQXQFIQ-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.63
Rot. Bonds6

About N-[1-(1-adamantyl)pyrazol-3-yl]-2,5-dimethoxybenzenesulfonamide

N-[1-(1-adamantyl)pyrazol-3-yl]-2,5-dimethoxybenzenesulfonamide (PubChem CID 22205356) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is N-[1-(1-adamantyl)pyrazol-3-yl]-2,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)pyrazol-3-yl]-2,5-dimethoxybenzenesulfonamide
PubChem CID22205356
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC NameN-[1-(1-adamantyl)pyrazol-3-yl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)c1
InChIInChI=1S/C21H27N3O4S/c1-27-17-3-4-18(28-2)19(10-17)29(25,26)23-20-5-6-24(22-20)21-11-14-7-15(12-21)9-16(8-14)13-21/h3-6,10,14-16H,7-9,11-13H2,1-2H3,(H,22,23)
InChIKeyMXZIEAURQXQFIQ-UHFFFAOYSA-N
XLogP3.63
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-adamantyl)-4-(2,5-dimethoxyphenyl)sulfonylpiperazine
CID 3239959
4-(1-adamantyl)-1-(2,5-dimethoxyphenyl)sulfonyl-3,5-dimethylpyrazole
CID 22771600
2,5-dimethoxy-N-pyrimidin-2-ylbenzenesulfonamide
CID 19683567
N-[5-(tert-butylamino)-2-pyridinyl]-2,5-dimethoxybenzenesulfonamide
CID 113030058
2,5-dimethoxy-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzenesulfonamide
CID 108780802
5-amino-2-methoxy-N-(1-methylpyrazol-3-yl)benzenesulfonamide
CID 60808972
2,5-dimethoxy-N-(6-piperidin-1-ylpyridazin-3-yl)benzenesulfonamide
CID 113039038
2,5-dimethoxy-N-(4-methyl-1H-pyrazol-5-yl)benzenesulfonamide
CID 115631172
2,5-dimethoxy-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 25044343
N-[4-(cyclopropylamino)phenyl]-2,5-dimethoxybenzenesulfonamide
CID 112980039
2,5-dimethoxy-N-(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzenesulfonamide
CID 22433922
2,4-dimethoxy-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22205592

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)pyrazol-3-yl]-2,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-[1-(1-adamantyl)pyrazol-3-yl]-2,5-dimethoxybenzenesulfonamide (CID 22205356) is N-[1-(1-adamantyl)pyrazol-3-yl]-2,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[1-(1-adamantyl)pyrazol-3-yl]-2,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[1-(1-adamantyl)pyrazol-3-yl]-2,5-dimethoxybenzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)c1.
What is the InChIKey of N-[1-(1-adamantyl)pyrazol-3-yl]-2,5-dimethoxybenzenesulfonamide?
The InChIKey is MXZIEAURQXQFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-27-17-3-4-18(28-2)19(10-17)29(25,26)23-20-5-6-24(22-20)21-11-14-7-15(12-21)9-16(8-14)13-21/h3-6,10,14-16H,7-9,11-13H2,1-2H3,(H,22,23).
What are the key properties of N-[1-(1-adamantyl)pyrazol-3-yl]-2,5-dimethoxybenzenesulfonamide?
N-[1-(1-adamantyl)pyrazol-3-yl]-2,5-dimethoxybenzenesulfonamide has a molecular weight of 417.53 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)pyrazol-3-yl]-2,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 22205356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).