[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-(4-propylphenyl)methanone

C18H27NO3S — CID 97427224

IUPAC[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-(4-propylphenyl)methanone
SMILESCCCc1ccc(C(=O)N2CC[C@H](S(=O)(=O)C(C)(C)C)C2)cc1
InChIInChI=1S/C18H27NO3S/c1-5-6-14-7-9-15(10-8-14)17(20)19-12-11-16(13-19)23(21,22)18(2,3)4/h7-10,16H,5-6,11-13H2,1-4H3/t16-/m0/s1
InChIKeyHMHVWRDESWXKES-INIZCTEOSA-N
MW337.49 g/mol
LogP3.07
Rot. Bonds4

About [(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-(4-propylphenyl)methanone

[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-(4-propylphenyl)methanone (PubChem CID 97427224) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is [(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-(4-propylphenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-(4-propylphenyl)methanone
PubChem CID97427224
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-(4-propylphenyl)methanone
SMILESCCCc1ccc(C(=O)N2CC[C@H](S(=O)(=O)C(C)(C)C)C2)cc1
InChIInChI=1S/C18H27NO3S/c1-5-6-14-7-9-15(10-8-14)17(20)19-12-11-16(13-19)23(21,22)18(2,3)4/h7-10,16H,5-6,11-13H2,1-4H3/t16-/m0/s1
InChIKeyHMHVWRDESWXKES-INIZCTEOSA-N
XLogP3.07
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-naphthalen-2-ylmethanone
CID 97427288
[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-(4-propylphenyl)methanone
CID 90591711
[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone
CID 97427242
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-propylphenyl)methanone;hydrochloride
CID 119541577
(3S)-1-(4-propylbenzoyl)piperidine-3-carboxylic acid
CID 98019288
[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(4-propylphenyl)methanone
CID 90594845
(2-methylaziridin-1-yl)-(4-propylphenyl)methanone
CID 22282369
(4-chlorophenyl)-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone
CID 97414892
[4-(methylaminomethyl)piperidin-1-yl]-(4-propylphenyl)methanone;hydrochloride
CID 119546057
tert-butyl 4-(4-propylbenzoyl)piperazine-1-carboxylate
CID 52755296
(4-propylphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 47886259
(4-cyclopropylidenepiperidin-1-yl)-(4-propylphenyl)methanone
CID 121186842

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-(4-propylphenyl)methanone?
The IUPAC name of [(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-(4-propylphenyl)methanone (CID 97427224) is [(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-(4-propylphenyl)methanone.
What is the SMILES notation for [(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-(4-propylphenyl)methanone?
The canonical SMILES for [(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-(4-propylphenyl)methanone is CCCc1ccc(C(=O)N2CC[C@H](S(=O)(=O)C(C)(C)C)C2)cc1.
What is the InChIKey of [(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-(4-propylphenyl)methanone?
The InChIKey is HMHVWRDESWXKES-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-5-6-14-7-9-15(10-8-14)17(20)19-12-11-16(13-19)23(21,22)18(2,3)4/h7-10,16H,5-6,11-13H2,1-4H3/t16-/m0/s1.
What are the key properties of [(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-(4-propylphenyl)methanone?
[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-(4-propylphenyl)methanone has a molecular weight of 337.49 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-(4-propylphenyl)methanone is sourced from PubChem (CID 97427224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).