1-(adamantane-1-carbonyl)-N-[(4-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide

C24H32N2O4S — CID 55962552

IUPAC1-(adamantane-1-carbonyl)-N-[(4-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C24H32N2O4S/c1-31(29,30)20-6-4-16(5-7-20)15-25-22(27)21-3-2-8-26(21)23(28)24-12-17-9-18(13-24)11-19(10-17)14-24/h4-7,17-19,21H,2-3,8-15H2,1H3,(H,25,27)
InChIKeyPJWSMLYYFJJFPL-UHFFFAOYSA-N
MW444.60 g/mol
LogP2.91
Rot. Bonds5

About 1-(adamantane-1-carbonyl)-N-[(4-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide

1-(adamantane-1-carbonyl)-N-[(4-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 55962552) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is 1-(adamantane-1-carbonyl)-N-[(4-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(adamantane-1-carbonyl)-N-[(4-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID55962552
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC Name1-(adamantane-1-carbonyl)-N-[(4-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C24H32N2O4S/c1-31(29,30)20-6-4-16(5-7-20)15-25-22(27)21-3-2-8-26(21)23(28)24-12-17-9-18(13-24)11-19(10-17)14-24/h4-7,17-19,21H,2-3,8-15H2,1H3,(H,25,27)
InChIKeyPJWSMLYYFJJFPL-UHFFFAOYSA-N
XLogP2.91
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(adamantane-1-carbonyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 60556416
1-(adamantane-1-carbonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
CID 136576835
1-(adamantane-1-carbonyl)-N-[2-(methylamino)ethyl]pyrrolidine-2-carboxamide
CID 119503305
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55323353
1-(adamantane-1-carbonyl)-N-[2-(ethylamino)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119508361
1-(adamantane-1-carbonyl)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]pyrrolidine-2-carboxamide
CID 42906540
1-(adamantane-1-carbonyl)-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]pyrrolidine-2-carboxamide
CID 60559765
1-(adamantane-1-carbonyl)-N-(1H-benzimidazol-2-ylmethyl)pyrrolidine-2-carboxamide
CID 112791080
methyl 2-[[2-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetyl]amino]acetate
CID 55781656
1-(adamantane-1-carbonyl)-N-(pyrrolidin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 119513584
1-(adamantane-1-carbonyl)-N-[2-(4-chlorophenoxy)ethyl]pyrrolidine-2-carboxamide
CID 55372770
1-(adamantane-1-carbonyl)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 55328544

Frequently Asked Questions

What is the IUPAC name of 1-(adamantane-1-carbonyl)-N-[(4-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(adamantane-1-carbonyl)-N-[(4-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide (CID 55962552) is 1-(adamantane-1-carbonyl)-N-[(4-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(adamantane-1-carbonyl)-N-[(4-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(adamantane-1-carbonyl)-N-[(4-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide is CS(=O)(=O)c1ccc(CNC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-(adamantane-1-carbonyl)-N-[(4-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is PJWSMLYYFJJFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-31(29,30)20-6-4-16(5-7-20)15-25-22(27)21-3-2-8-26(21)23(28)24-12-17-9-18(13-24)11-19(10-17)14-24/h4-7,17-19,21H,2-3,8-15H2,1H3,(H,25,27).
What are the key properties of 1-(adamantane-1-carbonyl)-N-[(4-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide?
1-(adamantane-1-carbonyl)-N-[(4-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 444.60 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(adamantane-1-carbonyl)-N-[(4-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 55962552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).