1-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]but-3-en-2-one

C18H25NO3S — CID 45112188

IUPAC1-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]but-3-en-2-one
SMILESC=CC(=O)C[C@@H]1CC[C@H](C(C)C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H25NO3S/c1-5-16(20)12-15-8-11-18(13(2)3)19(15)23(21,22)17-9-6-14(4)7-10-17/h5-7,9-10,13,15,18H,1,8,11-12H2,2-4H3/t15-,18+/m0/s1
InChIKeyNLDSWKNRDXVFHO-MAUKXSAKSA-N
MW335.47 g/mol
LogP3.32
Rot. Bonds6

About 1-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]but-3-en-2-one

1-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]but-3-en-2-one (PubChem CID 45112188) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is 1-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]but-3-en-2-one.

Molecular Properties

Compound Name1-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]but-3-en-2-one
PubChem CID45112188
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name1-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]but-3-en-2-one
SMILESC=CC(=O)C[C@@H]1CC[C@H](C(C)C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H25NO3S/c1-5-16(20)12-15-8-11-18(13(2)3)19(15)23(21,22)17-9-6-14(4)7-10-17/h5-7,9-10,13,15,18H,1,8,11-12H2,2-4H3/t15-,18+/m0/s1
InChIKeyNLDSWKNRDXVFHO-MAUKXSAKSA-N
XLogP3.32
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,5-Dimethyl-1-(toluene-4-sulfonyl)-piperidin-4-one
CID 3109998
N-isopropyl-4-[3-oxo-3-(1-pyrrolidinyl)propyl]benzenesulfonamide
CID 978022
1-(4-(Pyrrolidin-1-ylsulfonyl)phenyl)ethanone
CID 787672
1-(4-Methylphenyl)sulfonyl-2-phenylpiperidin-4-one
CID 44825800
1-(4-Tolylsulfonyl)pyrrolidin-3-one
CID 535802
4-acetyl-N,N-diethylbenzenesulfonamide
CID 750432
4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde
CID 155923744
2-Ethyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 44825799
1-[4-[2-(Pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 47081077
(3S,3aR,8aR)-1-(benzenesulfonyl)-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one
CID 134154388
N,N-diethyl-4-(1-methyl-5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 162671082
(3aS,9bS)-6-methyl-3-methylidene-1-(4-methylphenyl)sulfonyl-9-phenyl-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]pyrrole-2,8-dione
CID 162675469

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]but-3-en-2-one?
The IUPAC name of 1-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]but-3-en-2-one (CID 45112188) is 1-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]but-3-en-2-one.
What is the SMILES notation for 1-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]but-3-en-2-one?
The canonical SMILES for 1-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]but-3-en-2-one is C=CC(=O)C[C@@H]1CC[C@H](C(C)C)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]but-3-en-2-one?
The InChIKey is NLDSWKNRDXVFHO-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-5-16(20)12-15-8-11-18(13(2)3)19(15)23(21,22)17-9-6-14(4)7-10-17/h5-7,9-10,13,15,18H,1,8,11-12H2,2-4H3/t15-,18+/m0/s1.
What are the key properties of 1-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]but-3-en-2-one?
1-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]but-3-en-2-one has a molecular weight of 335.47 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]but-3-en-2-one is sourced from PubChem (CID 45112188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).