3-(4-piperidin-1-ylsulfonylphenyl)-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]propan-1-one

C23H29N3O3S — CID 39689571

IUPAC3-(4-piperidin-1-ylsulfonylphenyl)-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCC[C@@H]1c1cccnc1
InChIInChI=1S/C23H29N3O3S/c27-23(26-17-5-7-22(26)20-6-4-14-24-18-20)13-10-19-8-11-21(12-9-19)30(28,29)25-15-2-1-3-16-25/h4,6,8-9,11-12,14,18,22H,1-3,5,7,10,13,15-17H2/t22-/m1/s1
InChIKeyMWGHQTFGZPNYFE-JOCHJYFZSA-N
MW427.57 g/mol
LogP3.55
Rot. Bonds6

About 3-(4-piperidin-1-ylsulfonylphenyl)-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]propan-1-one

3-(4-piperidin-1-ylsulfonylphenyl)-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]propan-1-one (PubChem CID 39689571) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 3-(4-piperidin-1-ylsulfonylphenyl)-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-piperidin-1-ylsulfonylphenyl)-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]propan-1-one
PubChem CID39689571
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name3-(4-piperidin-1-ylsulfonylphenyl)-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCC[C@@H]1c1cccnc1
InChIInChI=1S/C23H29N3O3S/c27-23(26-17-5-7-22(26)20-6-4-14-24-18-20)13-10-19-8-11-21(12-9-19)30(28,29)25-15-2-1-3-16-25/h4,6,8-9,11-12,14,18,22H,1-3,5,7,10,13,15-17H2/t22-/m1/s1
InChIKeyMWGHQTFGZPNYFE-JOCHJYFZSA-N
XLogP3.55
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 17391735
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 41250965
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
CID 41105386
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride
CID 119631998
4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butanoic acid;hydrochloride
CID 52993705
1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
CID 25493290
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-propan-2-yl-N-pyridin-3-ylpropanamide
CID 86847686
2-chloro-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethanone
CID 14619396
3-(2-aminophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 120613570
1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pentan-1-one
CID 3046833
6-amino-1-(2-pyridin-3-ylpyrrolidin-1-yl)hexan-1-one
CID 43579466
4-hydroxy-1-(2-pyridin-3-ylpyrrolidin-1-yl)pentan-1-one
CID 14233094

Frequently Asked Questions

What is the IUPAC name of 3-(4-piperidin-1-ylsulfonylphenyl)-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-piperidin-1-ylsulfonylphenyl)-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]propan-1-one (CID 39689571) is 3-(4-piperidin-1-ylsulfonylphenyl)-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-piperidin-1-ylsulfonylphenyl)-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-piperidin-1-ylsulfonylphenyl)-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]propan-1-one is O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCC[C@@H]1c1cccnc1.
What is the InChIKey of 3-(4-piperidin-1-ylsulfonylphenyl)-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]propan-1-one?
The InChIKey is MWGHQTFGZPNYFE-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H29N3O3S/c27-23(26-17-5-7-22(26)20-6-4-14-24-18-20)13-10-19-8-11-21(12-9-19)30(28,29)25-15-2-1-3-16-25/h4,6,8-9,11-12,14,18,22H,1-3,5,7,10,13,15-17H2/t22-/m1/s1.
What are the key properties of 3-(4-piperidin-1-ylsulfonylphenyl)-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]propan-1-one?
3-(4-piperidin-1-ylsulfonylphenyl)-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]propan-1-one has a molecular weight of 427.57 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-piperidin-1-ylsulfonylphenyl)-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 39689571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).