(2S)-1-(4-fluorophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-2-prop-2-enylpyrrolidine-2-carboxamide

C24H31FN2O4S — CID 71532689

IUPAC(2S)-1-(4-fluorophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-2-prop-2-enylpyrrolidine-2-carboxamide
SMILESC=CC[C@]1(C(=O)NC2C3CC4CC2CC(O)(C4)C3)CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H31FN2O4S/c1-2-8-24(9-3-10-27(24)32(30,31)20-6-4-19(25)5-7-20)22(28)26-21-17-11-16-12-18(21)15-23(29,13-16)14-17/h2,4-7,16-18,21,29H,1,3,8-15H2,(H,26,28)/t16?,17?,18?,21?,23?,24-/m1/s1
InChIKeyJIKVZXNKZMMHTA-DFCDEULOSA-N
MW462.59 g/mol
LogP2.98
Rot. Bonds6

About (2S)-1-(4-fluorophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-2-prop-2-enylpyrrolidine-2-carboxamide

(2S)-1-(4-fluorophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-2-prop-2-enylpyrrolidine-2-carboxamide (PubChem CID 71532689) has the molecular formula C24H31FN2O4S and a molecular weight of 462.59 g/mol. Its IUPAC name is (2S)-1-(4-fluorophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-2-prop-2-enylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-fluorophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-2-prop-2-enylpyrrolidine-2-carboxamide
PubChem CID71532689
Molecular FormulaC24H31FN2O4S
Molecular Weight462.59 g/mol
Exact Mass462.20
IUPAC Name(2S)-1-(4-fluorophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-2-prop-2-enylpyrrolidine-2-carboxamide
SMILESC=CC[C@]1(C(=O)NC2C3CC4CC2CC(O)(C4)C3)CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H31FN2O4S/c1-2-8-24(9-3-10-27(24)32(30,31)20-6-4-19(25)5-7-20)22(28)26-21-17-11-16-12-18(21)15-23(29,13-16)14-17/h2,4-7,16-18,21,29H,1,3,8-15H2,(H,26,28)/t16?,17?,18?,21?,23?,24-/m1/s1
InChIKeyJIKVZXNKZMMHTA-DFCDEULOSA-N
XLogP2.98
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-2-carboxamide
CID 16730452
(2R)-1-(4-aminophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-2-methylpiperidine-2-carboxamide
CID 71532687
4-(4-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]morpholine-3-carboxamide
CID 16730453
(2R)-N-(5-hydroxy-2-adamantyl)-2-methyl-1-naphthalen-1-ylsulfonylpyrrolidine-2-carboxamide
CID 71532441
5-fluoro-N-(5-hydroxy-2-adamantyl)-3,4-dihydro-2H-quinoline-1-carboxamide
CID 25134134
3-(3-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 16730631
(3S)-N-(1-adamantyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 27650304
4-[[1-[(2,5-difluorophenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide
CID 90294198
(2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 118019607
N-[(1R,3S)-5-hydroxy-2-adamantyl]-3,4-dihydro-2H-quinoline-1-carboxamide
CID 59658107
3-(3,4-dichlorophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-1,3-thiazolidine-2-carboxamide
CID 53317318
9-(4-fluorophenyl)sulfonyl-1-prop-2-enyl-1,9-diazaspiro[4.5]decane
CID 131644737

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-2-prop-2-enylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-2-prop-2-enylpyrrolidine-2-carboxamide (CID 71532689) is (2S)-1-(4-fluorophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-2-prop-2-enylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-fluorophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-2-prop-2-enylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-fluorophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-2-prop-2-enylpyrrolidine-2-carboxamide is C=CC[C@]1(C(=O)NC2C3CC4CC2CC(O)(C4)C3)CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-1-(4-fluorophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-2-prop-2-enylpyrrolidine-2-carboxamide?
The InChIKey is JIKVZXNKZMMHTA-DFCDEULOSA-N. The full InChI is InChI=1S/C24H31FN2O4S/c1-2-8-24(9-3-10-27(24)32(30,31)20-6-4-19(25)5-7-20)22(28)26-21-17-11-16-12-18(21)15-23(29,13-16)14-17/h2,4-7,16-18,21,29H,1,3,8-15H2,(H,26,28)/t16?,17?,18?,21?,23?,24-/m1/s1.
What are the key properties of (2S)-1-(4-fluorophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-2-prop-2-enylpyrrolidine-2-carboxamide?
(2S)-1-(4-fluorophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-2-prop-2-enylpyrrolidine-2-carboxamide has a molecular weight of 462.59 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-fluorophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-2-prop-2-enylpyrrolidine-2-carboxamide is sourced from PubChem (CID 71532689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).