N-[[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]adamantane-1-carboxamide

C23H32N2O3S — CID 69081431

IUPACN-[[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]adamantane-1-carboxamide
SMILESCc1cccc(S(=O)(=O)N2CCCC2CNC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C23H32N2O3S/c1-16-4-2-6-21(8-16)29(27,28)25-7-3-5-20(25)15-24-22(26)23-12-17-9-18(13-23)11-19(10-17)14-23/h2,4,6,8,17-20H,3,5,7,9-15H2,1H3,(H,24,26)
InChIKeySCDMAMMFCBSBEJ-UHFFFAOYSA-N
MW416.59 g/mol
LogP3.48
Rot. Bonds5

About N-[[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]adamantane-1-carboxamide

N-[[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]adamantane-1-carboxamide (PubChem CID 69081431) has the molecular formula C23H32N2O3S and a molecular weight of 416.59 g/mol. Its IUPAC name is N-[[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]adamantane-1-carboxamide
PubChem CID69081431
Molecular FormulaC23H32N2O3S
Molecular Weight416.59 g/mol
Exact Mass416.21
IUPAC NameN-[[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]adamantane-1-carboxamide
SMILESCc1cccc(S(=O)(=O)N2CCCC2CNC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C23H32N2O3S/c1-16-4-2-6-21(8-16)29(27,28)25-7-3-5-20(25)15-24-22(26)23-12-17-9-18(13-23)11-19(10-17)14-23/h2,4,6,8,17-20H,3,5,7,9-15H2,1H3,(H,24,26)
InChIKeySCDMAMMFCBSBEJ-UHFFFAOYSA-N
XLogP3.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]adamantane-1-carboxamide
CID 42634675
N-[[1-(3-aminophenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide
CID 70266978
N-[[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide
CID 91398152
1-[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79546629
N-[[1-(3-methylphenyl)sulfonylpiperidin-2-yl]methyl]ethanamine
CID 63879819
2-ethyl-1-(3-methylphenyl)sulfonylpyrrolidine
CID 110604689
N-[[1-(3-methylphenyl)sulfonylpiperidin-2-yl]methyl]propan-2-amine
CID 63880338
N-[2-[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]ethyl]adamantane-1-carboxamide
CID 69082790
N-[[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide
CID 69082954
[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988815
N-(2-bicyclo[3.3.1]nonanyl)-2-[(2R)-1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]acetamide;methane
CID 87686417
N-[[1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]piperidin-2-yl]methyl]adamantane-1-carboxamide
CID 69080854

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]adamantane-1-carboxamide?
The IUPAC name of N-[[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]adamantane-1-carboxamide (CID 69081431) is N-[[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]adamantane-1-carboxamide?
The canonical SMILES for N-[[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]adamantane-1-carboxamide is Cc1cccc(S(=O)(=O)N2CCCC2CNC(=O)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of N-[[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]adamantane-1-carboxamide?
The InChIKey is SCDMAMMFCBSBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3S/c1-16-4-2-6-21(8-16)29(27,28)25-7-3-5-20(25)15-24-22(26)23-12-17-9-18(13-23)11-19(10-17)14-23/h2,4,6,8,17-20H,3,5,7,9-15H2,1H3,(H,24,26).
What are the key properties of N-[[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]adamantane-1-carboxamide?
N-[[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]adamantane-1-carboxamide has a molecular weight of 416.59 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]adamantane-1-carboxamide is sourced from PubChem (CID 69081431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).