N-(1-adamantyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide

C23H32N2O3S — CID 7732546

IUPACN-(1-adamantyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H32N2O3S/c1-16-5-6-20(29(27,28)25-7-3-2-4-8-25)12-21(16)22(26)24-23-13-17-9-18(14-23)11-19(10-17)15-23/h5-6,12,17-19H,2-4,7-11,13-15H2,1H3,(H,24,26)
InChIKeyCYKKICGCMKIPFA-UHFFFAOYSA-N
MW416.59 g/mol
LogP3.87
Rot. Bonds4

About N-(1-adamantyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide

N-(1-adamantyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide (PubChem CID 7732546) has the molecular formula C23H32N2O3S and a molecular weight of 416.59 g/mol. Its IUPAC name is N-(1-adamantyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
PubChem CID7732546
Molecular FormulaC23H32N2O3S
Molecular Weight416.59 g/mol
Exact Mass416.21
IUPAC NameN-(1-adamantyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H32N2O3S/c1-16-5-6-20(29(27,28)25-7-3-2-4-8-25)12-21(16)22(26)24-23-13-17-9-18(14-23)11-19(10-17)15-23/h5-6,12,17-19H,2-4,7-11,13-15H2,1H3,(H,24,26)
InChIKeyCYKKICGCMKIPFA-UHFFFAOYSA-N
XLogP3.87
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-5-piperidin-1-ylsulfonylbenzoyl chloride
CID 20982783
5-(azepan-1-ylsulfonyl)-N-(2-bicyclo[2.2.1]heptanyl)-2-methylbenzamide
CID 53281767
cis-(1R,3S)-3-[(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120677581
2-methyl-5-piperidin-1-ylsulfonyl-N-(1,2,4-triazol-4-yl)benzamide
CID 2344795
N-(3,5-dimethylphenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 29176549
2-methyl-5-piperidin-1-ylsulfonyl-N-prop-2-ynylbenzamide
CID 7997753
N-(3,5-dimethylphenyl)-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26696294
2-methyl-N-(4-methylpiperazin-4-ium-1-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 2336259
5-(azepan-1-ylsulfonyl)-2-methyl-N-(2-methylphenyl)benzamide
CID 53281813
5-(azepan-1-ylsulfonyl)-N-butyl-2-methylbenzamide
CID 53281850
azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 2344798
N-(1-adamantyl)-5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzamide
CID 25466548

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(1-adamantyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide (CID 7732546) is N-(1-adamantyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(1-adamantyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(1-adamantyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide?
The InChIKey is CYKKICGCMKIPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3S/c1-16-5-6-20(29(27,28)25-7-3-2-4-8-25)12-21(16)22(26)24-23-13-17-9-18(14-23)11-19(10-17)15-23/h5-6,12,17-19H,2-4,7-11,13-15H2,1H3,(H,24,26).
What are the key properties of N-(1-adamantyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide?
N-(1-adamantyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide has a molecular weight of 416.59 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 7732546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).