3-(3-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C22H27FN2O4S — CID 16730631

IUPAC3-(3-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESO=C(NC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2)C1C2CC2CN1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C22H27FN2O4S/c23-16-2-1-3-17(7-16)30(28,29)25-11-15-6-18(15)20(25)21(26)24-19-13-4-12-5-14(19)10-22(27,8-12)9-13/h1-3,7,12-15,18-20,27H,4-6,8-11H2,(H,24,26)/t12?,13-,14+,15?,18?,19?,20?,22?
InChIKeyPIOLFVKGKIJXRX-JWLIKDEMSA-N
MW434.53 g/mol
LogP1.89
Rot. Bonds4

About 3-(3-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

3-(3-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 16730631) has the molecular formula C22H27FN2O4S and a molecular weight of 434.53 g/mol. Its IUPAC name is 3-(3-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name3-(3-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID16730631
Molecular FormulaC22H27FN2O4S
Molecular Weight434.53 g/mol
Exact Mass434.17
IUPAC Name3-(3-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESO=C(NC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2)C1C2CC2CN1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C22H27FN2O4S/c23-16-2-1-3-17(7-16)30(28,29)25-11-15-6-18(15)20(25)21(26)24-19-13-4-12-5-14(19)10-22(27,8-12)9-13/h1-3,7,12-15,18-20,27H,4-6,8-11H2,(H,24,26)/t12?,13-,14+,15?,18?,19?,20?,22?
InChIKeyPIOLFVKGKIJXRX-JWLIKDEMSA-N
XLogP1.89
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-2-carboxamide
CID 16730452
4-(4-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]morpholine-3-carboxamide
CID 16730453
3-(3,4-dichlorophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-1,3-thiazolidine-2-carboxamide
CID 53317318
(1S,2S,5R)-N-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 124808065
(2R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)piperidine-2-carboxamide
CID 90643789
N-(5-hydroxy-2-adamantyl)-1-pyridin-2-ylsulfonylpiperidine-4-carboxamide
CID 24955047
2-(1-adamantyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9369516
5-(3-fluorophenyl)sulfonyl-2-thia-5-azabicyclo[2.2.1]heptane
CID 122273000
4-[[2-[(3-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 127039136
5-fluoro-N-(5-hydroxy-2-adamantyl)-3,4-dihydro-2H-quinoline-1-carboxamide
CID 25134134
8-(3-fluorophenyl)sulfonyl-3,8-diazabicyclo[4.2.1]nonane
CID 155420287
(2S)-1-(4-fluorophenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)-2-prop-2-enylpyrrolidine-2-carboxamide
CID 71532689

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of 3-(3-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 16730631) is 3-(3-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for 3-(3-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for 3-(3-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is O=C(NC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2)C1C2CC2CN1S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is PIOLFVKGKIJXRX-JWLIKDEMSA-N. The full InChI is InChI=1S/C22H27FN2O4S/c23-16-2-1-3-17(7-16)30(28,29)25-11-15-6-18(15)20(25)21(26)24-19-13-4-12-5-14(19)10-22(27,8-12)9-13/h1-3,7,12-15,18-20,27H,4-6,8-11H2,(H,24,26)/t12?,13-,14+,15?,18?,19?,20?,22?.
What are the key properties of 3-(3-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
3-(3-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 434.53 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 16730631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).