1-(4-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-2-carboxamide

C21H27FN2O4S — CID 16730452

IUPAC1-(4-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-2-carboxamide
SMILESO=C(NC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2)C1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H27FN2O4S/c22-16-3-5-17(6-4-16)29(27,28)24-7-1-2-18(24)20(25)23-19-14-8-13-9-15(19)12-21(26,10-13)11-14/h3-6,13-15,18-19,26H,1-2,7-12H2,(H,23,25)/t13?,14-,15+,18?,19?,21?
InChIKeyGBWSQHNMECABPS-GLFNZEPASA-N
MW422.52 g/mol
LogP2.03
Rot. Bonds4

About 1-(4-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-2-carboxamide

1-(4-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-2-carboxamide (PubChem CID 16730452) has the molecular formula C21H27FN2O4S and a molecular weight of 422.52 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-2-carboxamide
PubChem CID16730452
Molecular FormulaC21H27FN2O4S
Molecular Weight422.52 g/mol
Exact Mass422.17
IUPAC Name1-(4-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-2-carboxamide
SMILESO=C(NC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2)C1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H27FN2O4S/c22-16-3-5-17(6-4-16)29(27,28)24-7-1-2-18(24)20(25)23-19-14-8-13-9-15(19)12-21(26,10-13)11-14/h3-6,13-15,18-19,26H,1-2,7-12H2,(H,23,25)/t13?,14-,15+,18?,19?,21?
InChIKeyGBWSQHNMECABPS-GLFNZEPASA-N
XLogP2.03
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]morpholine-3-carboxamide
CID 16730453
(2R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)piperidine-2-carboxamide
CID 90643789
(2S)-N-cyclopentyl-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92865510
(2S)-N-(5-carbamoyl-2-adamantyl)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 53324718
(2S)-1-(4-fluorophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-2-prop-2-enylpyrrolidine-2-carboxamide
CID 71532689
3-(3-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 16730631
1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 2947537
(2R)-N-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92865516
3-(3,4-dichlorophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-1,3-thiazolidine-2-carboxamide
CID 53317318
(2S)-N-(1-adamantyl)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 7405439
(2S)-1-(4-bromophenyl)sulfonyl-N-(4-fluorophenyl)pyrrolidine-2-carboxamide
CID 1487032
1-(4-chlorophenyl)sulfonyl-N-(4-fluorophenyl)pyrrolidine-2-carboxamide
CID 4034649

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-2-carboxamide (CID 16730452) is 1-(4-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-2-carboxamide is O=C(NC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2)C1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-2-carboxamide?
The InChIKey is GBWSQHNMECABPS-GLFNZEPASA-N. The full InChI is InChI=1S/C21H27FN2O4S/c22-16-3-5-17(6-4-16)29(27,28)24-7-1-2-18(24)20(25)23-19-14-8-13-9-15(19)12-21(26,10-13)11-14/h3-6,13-15,18-19,26H,1-2,7-12H2,(H,23,25)/t13?,14-,15+,18?,19?,21?.
What are the key properties of 1-(4-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-2-carboxamide?
1-(4-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-2-carboxamide has a molecular weight of 422.52 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 16730452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).