1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one

C16H25NO3S2 — CID 97427256

IUPAC1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one
SMILESCc1ccsc1CCC(=O)N1CC[C@H](S(=O)(=O)C(C)(C)C)C1
InChIInChI=1S/C16H25NO3S2/c1-12-8-10-21-14(12)5-6-15(18)17-9-7-13(11-17)22(19,20)16(2,3)4/h8,10,13H,5-7,9,11H2,1-4H3/t13-/m0/s1
InChIKeyONZIGFMBQPPHKT-ZDUSSCGKSA-N
MW343.51 g/mol
LogP2.80
Rot. Bonds4

About 1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one

1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one (PubChem CID 97427256) has the molecular formula C16H25NO3S2 and a molecular weight of 343.51 g/mol. Its IUPAC name is 1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one
PubChem CID97427256
Molecular FormulaC16H25NO3S2
Molecular Weight343.51 g/mol
Exact Mass343.13
IUPAC Name1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one
SMILESCc1ccsc1CCC(=O)N1CC[C@H](S(=O)(=O)C(C)(C)C)C1
InChIInChI=1S/C16H25NO3S2/c1-12-8-10-21-14(12)5-6-15(18)17-9-7-13(11-17)22(19,20)16(2,3)4/h8,10,13H,5-7,9,11H2,1-4H3/t13-/m0/s1
InChIKeyONZIGFMBQPPHKT-ZDUSSCGKSA-N
XLogP2.80
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-cyclohexylsulfonylazetidin-1-yl)-3-(3-methylthiophen-2-yl)propan-1-one
CID 90593830
N-methyl-2-[1-[3-(3-methylthiophen-2-yl)propanoyl]piperidin-4-yl]sulfonylacetamide
CID 90592622
3-(3-methylthiophen-2-yl)-1-piperazin-1-ylpropan-1-one
CID 82511099
1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 97417122
3-(3-bromo-4-methoxyphenyl)-1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]propan-1-one
CID 97427247
1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 97417143
1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(3-methylthiophen-2-yl)propan-1-one
CID 121192083
1-(3-tert-butylsulfonylpyrrolidin-1-yl)-2-pyrrol-1-ylethanone
CID 71805978
3-(3-methylthiophen-2-yl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121149986
[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-(4-propylphenyl)methanone
CID 97427224
1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-cyclopentylsulfanylethanone
CID 97427285
1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-3-(3-methylthiophen-2-yl)propan-1-one
CID 119104424

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one?
The IUPAC name of 1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one (CID 97427256) is 1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one?
The canonical SMILES for 1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one is Cc1ccsc1CCC(=O)N1CC[C@H](S(=O)(=O)C(C)(C)C)C1.
What is the InChIKey of 1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one?
The InChIKey is ONZIGFMBQPPHKT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25NO3S2/c1-12-8-10-21-14(12)5-6-15(18)17-9-7-13(11-17)22(19,20)16(2,3)4/h8,10,13H,5-7,9,11H2,1-4H3/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one?
1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one has a molecular weight of 343.51 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one is sourced from PubChem (CID 97427256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).