(2S)-N-(1-adamantylmethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

C23H32N2O3S — CID 11934910

IUPAC(2S)-N-(1-adamantylmethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H32N2O3S/c1-16-4-6-20(7-5-16)29(27,28)25-8-2-3-21(25)22(26)24-15-23-12-17-9-18(13-23)11-19(10-17)14-23/h4-7,17-19,21H,2-3,8-15H2,1H3,(H,24,26)/t17?,18?,19?,21-,23?/m0/s1
InChIKeyYQNHDUQKLFKAJW-FCSDKFEESA-N
MW416.59 g/mol
LogP3.48
Rot. Bonds5

About (2S)-N-(1-adamantylmethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

(2S)-N-(1-adamantylmethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 11934910) has the molecular formula C23H32N2O3S and a molecular weight of 416.59 g/mol. Its IUPAC name is (2S)-N-(1-adamantylmethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(1-adamantylmethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID11934910
Molecular FormulaC23H32N2O3S
Molecular Weight416.59 g/mol
Exact Mass416.21
IUPAC Name(2S)-N-(1-adamantylmethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H32N2O3S/c1-16-4-6-20(7-5-16)29(27,28)25-8-2-3-21(25)22(26)24-15-23-12-17-9-18(13-23)11-19(10-17)14-23/h4-7,17-19,21H,2-3,8-15H2,1H3,(H,24,26)/t17?,18?,19?,21-,23?/m0/s1
InChIKeyYQNHDUQKLFKAJW-FCSDKFEESA-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-[2-(1-adamantyl)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 2942238
N-(1-adamantylmethyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 17449841
N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]adamantane-1-carboxamide
CID 42634675
(2R)-2-methyl-3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 97324577
(2S)-1-(4-methylphenyl)sulfonyl-N-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
CID 55940980
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 12643847
(2S)-N-[2-[cyclopropyl(methyl)amino]ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 60592755
1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 24617269
(2S)-N-[2-[ethyl(methyl)amino]ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 60592948
(2S)-1-(4-methylphenyl)sulfonyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-2-carboxamide
CID 27782915
(2S)-1-(4-methylphenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 24537150

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-adamantylmethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(1-adamantylmethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (CID 11934910) is (2S)-N-(1-adamantylmethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(1-adamantylmethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(1-adamantylmethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of (2S)-N-(1-adamantylmethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is YQNHDUQKLFKAJW-FCSDKFEESA-N. The full InChI is InChI=1S/C23H32N2O3S/c1-16-4-6-20(7-5-16)29(27,28)25-8-2-3-21(25)22(26)24-15-23-12-17-9-18(13-23)11-19(10-17)14-23/h4-7,17-19,21H,2-3,8-15H2,1H3,(H,24,26)/t17?,18?,19?,21-,23?/m0/s1.
What are the key properties of (2S)-N-(1-adamantylmethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
(2S)-N-(1-adamantylmethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-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 (2S)-N-(1-adamantylmethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 11934910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).