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

C18H27NO3S — CID 134833086

IUPAC1-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]butan-2-one
SMILESCCC(=O)C[C@@H]1CC[C@H](C(C)C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H27NO3S/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/h6-7,9-10,13,15,18H,5,8,11-12H2,1-4H3/t15-,18+/m0/s1
InChIKeyGSRKFBARIGYVCV-MAUKXSAKSA-N
MW337.49 g/mol
LogP3.54
Rot. Bonds6

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

1-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]butan-2-one (PubChem CID 134833086) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]butan-2-one.

Molecular Properties

Compound Name1-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]butan-2-one
PubChem CID134833086
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name1-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]butan-2-one
SMILESCCC(=O)C[C@@H]1CC[C@H](C(C)C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H27NO3S/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/h6-7,9-10,13,15,18H,5,8,11-12H2,1-4H3/t15-,18+/m0/s1
InChIKeyGSRKFBARIGYVCV-MAUKXSAKSA-N
XLogP3.54
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one
CID 24747525
N-isobutyl-4-[3-oxo-3-(1-pyrrolidinyl)propyl]benzenesulfonamide
CID 976884
1-(4-(Pyrrolidin-1-ylsulfonyl)phenyl)ethanone
CID 787672
N-tert-butyl-4-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 900785
1-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one
CID 24747399
N-cyclopentyl-3-{4-[(isobutylamino)sulfonyl]phenyl}propanamide
CID 1006898
1-[(3S)-2-cyclohexyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one
CID 24747367
1-[(3S)-2-cyclopentyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one
CID 24747571
1-(4-Methylphenyl)sulfonyl-2-phenylpiperidin-4-one
CID 44825800
1-[4-Methyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone
CID 53384230

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]butan-2-one?
The IUPAC name of 1-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]butan-2-one (CID 134833086) is 1-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]butan-2-one.
What is the SMILES notation for 1-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]butan-2-one?
The canonical SMILES for 1-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]butan-2-one is CCC(=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]butan-2-one?
The InChIKey is GSRKFBARIGYVCV-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H27NO3S/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/h6-7,9-10,13,15,18H,5,8,11-12H2,1-4H3/t15-,18+/m0/s1.
What are the key properties of 1-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]butan-2-one?
1-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]butan-2-one has a molecular weight of 337.49 g/mol, XLogP of 3.54, 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]butan-2-one is sourced from PubChem (CID 134833086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).