1-(2-bicyclo[2.2.1]hept-5-enyl)-2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]ethanone

C23H31NO3S — CID 134833190

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2[C@H](CC(=O)C3CC4C=CC3C4)CC[C@@H]2C(C)C)cc1
InChIInChI=1S/C23H31NO3S/c1-15(2)22-11-8-19(14-23(25)21-13-17-6-7-18(21)12-17)24(22)28(26,27)20-9-4-16(3)5-10-20/h4-7,9-10,15,17-19,21-22H,8,11-14H2,1-3H3/t17?,18?,19-,21?,22+/m0/s1
InChIKeyRUUGMGFWTGYALU-GOKCANLMSA-N
MW401.57 g/mol
LogP4.34
Rot. Bonds6

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]ethanone

1-(2-bicyclo[2.2.1]hept-5-enyl)-2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]ethanone (PubChem CID 134833190) has the molecular formula C23H31NO3S and a molecular weight of 401.57 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]ethanone
PubChem CID134833190
Molecular FormulaC23H31NO3S
Molecular Weight401.57 g/mol
Exact Mass401.20
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2[C@H](CC(=O)C3CC4C=CC3C4)CC[C@@H]2C(C)C)cc1
InChIInChI=1S/C23H31NO3S/c1-15(2)22-11-8-19(14-23(25)21-13-17-6-7-18(21)12-17)24(22)28(26,27)20-9-4-16(3)5-10-20/h4-7,9-10,15,17-19,21-22H,8,11-14H2,1-3H3/t17?,18?,19-,21?,22+/m0/s1
InChIKeyRUUGMGFWTGYALU-GOKCANLMSA-N
XLogP4.34
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.57
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 42627936
(3S,3aR,8aR)-1-(benzenesulfonyl)-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one
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2-(4-Methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11783164
1-[(1S,5R)-8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]ethanone
CID 10686030
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CID 46930113
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(5S)-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-one
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N,4-dimethyl-N-[(1S,6R,7S)-8-oxo-7-bicyclo[4.2.0]oct-4-enyl]benzenesulfonamide
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[(3R,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-methylphenyl)methanone
CID 139091582
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CID 139190316

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]ethanone?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]ethanone (CID 134833190) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]ethanone is Cc1ccc(S(=O)(=O)N2[C@H](CC(=O)C3CC4C=CC3C4)CC[C@@H]2C(C)C)cc1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]ethanone?
The InChIKey is RUUGMGFWTGYALU-GOKCANLMSA-N. The full InChI is InChI=1S/C23H31NO3S/c1-15(2)22-11-8-19(14-23(25)21-13-17-6-7-18(21)12-17)24(22)28(26,27)20-9-4-16(3)5-10-20/h4-7,9-10,15,17-19,21-22H,8,11-14H2,1-3H3/t17?,18?,19-,21?,22+/m0/s1.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]ethanone?
1-(2-bicyclo[2.2.1]hept-5-enyl)-2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]ethanone has a molecular weight of 401.57 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]ethanone is sourced from PubChem (CID 134833190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).