(2S)-1-[4-(1-adamantyl)phenyl]sulfonylpyrrolidine-2-carboxamide

C21H28N2O3S — CID 7232966

IUPAC(2S)-1-[4-(1-adamantyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H28N2O3S/c22-20(24)19-2-1-7-23(19)27(25,26)18-5-3-17(4-6-18)21-11-14-8-15(12-21)10-16(9-14)13-21/h3-6,14-16,19H,1-2,7-13H2,(H2,22,24)/t14?,15?,16?,19-,21?/m0/s1
InChIKeyRNGZZRFOVUNUGC-IXYLRAAXSA-N
MW388.53 g/mol
LogP2.79
Rot. Bonds4

About (2S)-1-[4-(1-adamantyl)phenyl]sulfonylpyrrolidine-2-carboxamide

(2S)-1-[4-(1-adamantyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 7232966) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is (2S)-1-[4-(1-adamantyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-(1-adamantyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID7232966
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name(2S)-1-[4-(1-adamantyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H28N2O3S/c22-20(24)19-2-1-7-23(19)27(25,26)18-5-3-17(4-6-18)21-11-14-8-15(12-21)10-16(9-14)13-21/h3-6,14-16,19H,1-2,7-13H2,(H2,22,24)/t14?,15?,16?,19-,21?/m0/s1
InChIKeyRNGZZRFOVUNUGC-IXYLRAAXSA-N
XLogP2.79
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 2947537
(2R)-1-(4-tert-butylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 2392292
1-(4-propylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 3790655
(2S)-N-(1-adamantyl)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 7405439
(2S)-N-(1-adamantyl)-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxamide
CID 42063754
1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-2-carboxamide
CID 54941717
5-(2-carbamoylpyrrolidin-1-yl)sulfonyl-2-methylbenzoic acid
CID 43079082
N-[4-(1-adamantyl)phenyl]-1,4-bis(benzenesulfonyl)piperazine-2-carboxamide
CID 3783251
(2S)-N-(1-adamantylmethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 11934910
1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylpyrrolidine-2-carboxamide
CID 49454548
(2S)-1-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 110867530
1-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 60583832

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(1-adamantyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-(1-adamantyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 7232966) is (2S)-1-[4-(1-adamantyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-(1-adamantyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-(1-adamantyl)phenyl]sulfonylpyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of (2S)-1-[4-(1-adamantyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is RNGZZRFOVUNUGC-IXYLRAAXSA-N. The full InChI is InChI=1S/C21H28N2O3S/c22-20(24)19-2-1-7-23(19)27(25,26)18-5-3-17(4-6-18)21-11-14-8-15(12-21)10-16(9-14)13-21/h3-6,14-16,19H,1-2,7-13H2,(H2,22,24)/t14?,15?,16?,19-,21?/m0/s1.
What are the key properties of (2S)-1-[4-(1-adamantyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S)-1-[4-(1-adamantyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 388.53 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(1-adamantyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 7232966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).