3-(benzenesulfonyl)-1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]propan-1-one

C19H23N3O4S — CID 129356082

IUPAC3-(benzenesulfonyl)-1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]propan-1-one
SMILESCc1cc(C)nc(O[C@H]2CCN(C(=O)CCS(=O)(=O)c3ccccc3)C2)n1
InChIInChI=1S/C19H23N3O4S/c1-14-12-15(2)21-19(20-14)26-16-8-10-22(13-16)18(23)9-11-27(24,25)17-6-4-3-5-7-17/h3-7,12,16H,8-11,13H2,1-2H3/t16-/m0/s1
InChIKeyTXFWACIZYGVSLJ-INIZCTEOSA-N
MW389.48 g/mol
LogP1.94
Rot. Bonds6

About 3-(benzenesulfonyl)-1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]propan-1-one

3-(benzenesulfonyl)-1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]propan-1-one (PubChem CID 129356082) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]propan-1-one
PubChem CID129356082
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name3-(benzenesulfonyl)-1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]propan-1-one
SMILESCc1cc(C)nc(O[C@H]2CCN(C(=O)CCS(=O)(=O)c3ccccc3)C2)n1
InChIInChI=1S/C19H23N3O4S/c1-14-12-15(2)21-19(20-14)26-16-8-10-22(13-16)18(23)9-11-27(24,25)17-6-4-3-5-7-17/h3-7,12,16H,8-11,13H2,1-2H3/t16-/m0/s1
InChIKeyTXFWACIZYGVSLJ-INIZCTEOSA-N
XLogP1.94
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 121017580
1-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 121017591
3-(benzenesulfonyl)-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]propan-1-one
CID 121150388
1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 129355491
1-(4-chlorophenyl)-4-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]butane-1,4-dione
CID 121017556
3-(4,6-dimethylpyrimidin-2-yl)oxyazetidine-1-carboxylic acid
CID 67143904
1-[3-(benzenesulfonyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63005902
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone
CID 129356021
1-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 119100333
4-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]oxy-1-cyclopropyl-6-methylpyridin-2-one
CID 121155867
3-(benzenesulfonyl)-1-(4-phthalazin-1-yloxypiperidin-1-yl)propan-1-one
CID 90560390
3-(benzenesulfonyl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 17310076

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]propan-1-one (CID 129356082) is 3-(benzenesulfonyl)-1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]propan-1-one is Cc1cc(C)nc(O[C@H]2CCN(C(=O)CCS(=O)(=O)c3ccccc3)C2)n1.
What is the InChIKey of 3-(benzenesulfonyl)-1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]propan-1-one?
The InChIKey is TXFWACIZYGVSLJ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-14-12-15(2)21-19(20-14)26-16-8-10-22(13-16)18(23)9-11-27(24,25)17-6-4-3-5-7-17/h3-7,12,16H,8-11,13H2,1-2H3/t16-/m0/s1.
What are the key properties of 3-(benzenesulfonyl)-1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]propan-1-one?
3-(benzenesulfonyl)-1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]propan-1-one has a molecular weight of 389.48 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 129356082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).