3-(4-methylphenyl)-N-(3-methylsulfonylphenyl)adamantane-1-carboxamide

C25H29NO3S — CID 55416136

IUPAC3-(4-methylphenyl)-N-(3-methylsulfonylphenyl)adamantane-1-carboxamide
SMILESCc1ccc(C23CC4CC(CC(C(=O)Nc5cccc(S(C)(=O)=O)c5)(C4)C2)C3)cc1
InChIInChI=1S/C25H29NO3S/c1-17-6-8-20(9-7-17)24-12-18-10-19(13-24)15-25(14-18,16-24)23(27)26-21-4-3-5-22(11-21)30(2,28)29/h3-9,11,18-19H,10,12-16H2,1-2H3,(H,26,27)
InChIKeyYMHIKTZNTWNKCD-UHFFFAOYSA-N
MW423.58 g/mol
LogP4.88
Rot. Bonds4

About 3-(4-methylphenyl)-N-(3-methylsulfonylphenyl)adamantane-1-carboxamide

3-(4-methylphenyl)-N-(3-methylsulfonylphenyl)adamantane-1-carboxamide (PubChem CID 55416136) has the molecular formula C25H29NO3S and a molecular weight of 423.58 g/mol. Its IUPAC name is 3-(4-methylphenyl)-N-(3-methylsulfonylphenyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-N-(3-methylsulfonylphenyl)adamantane-1-carboxamide
PubChem CID55416136
Molecular FormulaC25H29NO3S
Molecular Weight423.58 g/mol
Exact Mass423.19
IUPAC Name3-(4-methylphenyl)-N-(3-methylsulfonylphenyl)adamantane-1-carboxamide
SMILESCc1ccc(C23CC4CC(CC(C(=O)Nc5cccc(S(C)(=O)=O)c5)(C4)C2)C3)cc1
InChIInChI=1S/C25H29NO3S/c1-17-6-8-20(9-7-17)24-12-18-10-19(13-24)15-25(14-18,16-24)23(27)26-21-4-3-5-22(11-21)30(2,28)29/h3-9,11,18-19H,10,12-16H2,1-2H3,(H,26,27)
InChIKeyYMHIKTZNTWNKCD-UHFFFAOYSA-N
XLogP4.88
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5S,7R)-N-[3-(diethylsulfamoyl)phenyl]-3-(4-methylphenyl)adamantane-1-carboxamide
CID 26857417
3-(4-methylphenyl)-N-(3-nitrophenyl)adamantane-1-carboxamide
CID 5022595
(5S,7R)-3-(4-methylphenyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]adamantane-1-carboxamide
CID 27787859
N-(3,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 4020937
N-(4-methoxyphenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 2835994
(5R,7R)-N-(5-methyl-1,2-oxazol-3-yl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 98234045
N-(5-methyl-1,2-oxazol-3-yl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 3875326
N-[3-(carbamoylamino)phenyl]-3-(3,4-dimethylphenyl)adamantane-1-carboxamide
CID 146088249
(5S,7S)-N-(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 98132810
(5S,7R)-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 2379502
(5S,7R)-N-(1-adamantylmethyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 7312500
(5S,7S)-3-phenyl-N-(4-sulfamoylphenyl)adamantane-1-carboxamide
CID 98586974

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-N-(3-methylsulfonylphenyl)adamantane-1-carboxamide?
The IUPAC name of 3-(4-methylphenyl)-N-(3-methylsulfonylphenyl)adamantane-1-carboxamide (CID 55416136) is 3-(4-methylphenyl)-N-(3-methylsulfonylphenyl)adamantane-1-carboxamide.
What is the SMILES notation for 3-(4-methylphenyl)-N-(3-methylsulfonylphenyl)adamantane-1-carboxamide?
The canonical SMILES for 3-(4-methylphenyl)-N-(3-methylsulfonylphenyl)adamantane-1-carboxamide is Cc1ccc(C23CC4CC(CC(C(=O)Nc5cccc(S(C)(=O)=O)c5)(C4)C2)C3)cc1.
What is the InChIKey of 3-(4-methylphenyl)-N-(3-methylsulfonylphenyl)adamantane-1-carboxamide?
The InChIKey is YMHIKTZNTWNKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3S/c1-17-6-8-20(9-7-17)24-12-18-10-19(13-24)15-25(14-18,16-24)23(27)26-21-4-3-5-22(11-21)30(2,28)29/h3-9,11,18-19H,10,12-16H2,1-2H3,(H,26,27).
What are the key properties of 3-(4-methylphenyl)-N-(3-methylsulfonylphenyl)adamantane-1-carboxamide?
3-(4-methylphenyl)-N-(3-methylsulfonylphenyl)adamantane-1-carboxamide has a molecular weight of 423.58 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-N-(3-methylsulfonylphenyl)adamantane-1-carboxamide is sourced from PubChem (CID 55416136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).