[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone

C15H21N3O3S2 — CID 70766156

IUPAC[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone
SMILESNC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCSCC3)cc2)C1
InChIInChI=1S/C15H21N3O3S2/c16-13-5-6-18(11-13)23(20,21)14-3-1-12(2-4-14)15(19)17-7-9-22-10-8-17/h1-4,13H,5-11,16H2
InChIKeyIIMAIANJCPGFTG-UHFFFAOYSA-N
MW355.49 g/mol
LogP0.60
Rot. Bonds3

About [4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone

[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone (PubChem CID 70766156) has the molecular formula C15H21N3O3S2 and a molecular weight of 355.49 g/mol. Its IUPAC name is [4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone
PubChem CID70766156
Molecular FormulaC15H21N3O3S2
Molecular Weight355.49 g/mol
Exact Mass355.10
IUPAC Name[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone
SMILESNC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCSCC3)cc2)C1
InChIInChI=1S/C15H21N3O3S2/c16-13-5-6-18(11-13)23(20,21)14-3-1-12(2-4-14)15(19)17-7-9-22-10-8-17/h1-4,13H,5-11,16H2
InChIKeyIIMAIANJCPGFTG-UHFFFAOYSA-N
XLogP0.60
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-3-hydroxypyrrolidin-1-yl]-(4-thiomorpholin-4-ylsulfonylphenyl)methanone
CID 97129320
[3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone
CID 72885028
(3-aminopiperidin-1-yl)-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride
CID 119377173
1-(4-fluorophenyl)sulfonylpyrrolidin-3-amine
CID 62067673
(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962425
(3R)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-3-amine
CID 94340425
[(3S)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethylsulfonyl)phenyl]methanone
CID 124574517
(3S)-1-(4-ethylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993597
4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-N-methylbenzenesulfonamide;hydrochloride
CID 120999160
piperidin-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 799715
[4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 2444296
3-[(3R)-3-aminopyrrolidin-1-yl]sulfonylbenzamide
CID 119962387

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone (CID 70766156) is [4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone is NC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCSCC3)cc2)C1.
What is the InChIKey of [4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone?
The InChIKey is IIMAIANJCPGFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S2/c16-13-5-6-18(11-13)23(20,21)14-3-1-12(2-4-14)15(19)17-7-9-22-10-8-17/h1-4,13H,5-11,16H2.
What are the key properties of [4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone?
[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone has a molecular weight of 355.49 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 70766156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).