3-(4-methylsulfonylphenyl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one

C16H20N4O3S — CID 124891232

IUPAC3-(4-methylsulfonylphenyl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCS(=O)(=O)c1ccc(CCC(=O)N2CC[C@H](n3nccn3)C2)cc1
InChIInChI=1S/C16H20N4O3S/c1-24(22,23)15-5-2-13(3-6-15)4-7-16(21)19-11-8-14(12-19)20-17-9-10-18-20/h2-3,5-6,9-10,14H,4,7-8,11-12H2,1H3/t14-/m0/s1
InChIKeyBGSBFKVQTKARAA-AWEZNQCLSA-N
MW348.43 g/mol
LogP1.09
Rot. Bonds5

About 3-(4-methylsulfonylphenyl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one

3-(4-methylsulfonylphenyl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 124891232) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID124891232
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name3-(4-methylsulfonylphenyl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCS(=O)(=O)c1ccc(CCC(=O)N2CC[C@H](n3nccn3)C2)cc1
InChIInChI=1S/C16H20N4O3S/c1-24(22,23)15-5-2-13(3-6-15)4-7-16(21)19-11-8-14(12-19)20-17-9-10-18-20/h2-3,5-6,9-10,14H,4,7-8,11-12H2,1H3/t14-/m0/s1
InChIKeyBGSBFKVQTKARAA-AWEZNQCLSA-N
XLogP1.09
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-methylsulfonylphenyl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one (CID 124891232) is 3-(4-methylsulfonylphenyl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-methylsulfonylphenyl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one is CS(=O)(=O)c1ccc(CCC(=O)N2CC[C@H](n3nccn3)C2)cc1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is BGSBFKVQTKARAA-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-24(22,23)15-5-2-13(3-6-15)4-7-16(21)19-11-8-14(12-19)20-17-9-10-18-20/h2-3,5-6,9-10,14H,4,7-8,11-12H2,1H3/t14-/m0/s1.
What are the key properties of 3-(4-methylsulfonylphenyl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one?
3-(4-methylsulfonylphenyl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 348.43 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 124891232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).