1-[(2S,3S)-3-cyclohexylpyrrolidin-2-yl]-2-[4-(2-pyridin-2-ylsulfonylacetyl)phenyl]ethanone

C25H30N2O4S — CID 162213269

IUPAC1-[(2S,3S)-3-cyclohexylpyrrolidin-2-yl]-2-[4-(2-pyridin-2-ylsulfonylacetyl)phenyl]ethanone
SMILESO=C(CS(=O)(=O)c1ccccn1)c1ccc(CC(=O)[C@H]2NCC[C@H]2C2CCCCC2)cc1
InChIInChI=1S/C25H30N2O4S/c28-22(25-21(13-15-27-25)19-6-2-1-3-7-19)16-18-9-11-20(12-10-18)23(29)17-32(30,31)24-8-4-5-14-26-24/h4-5,8-12,14,19,21,25,27H,1-3,6-7,13,15-17H2/t21-,25-/m0/s1
InChIKeyZTDGNUKMOSJVRV-OFVILXPXSA-N
MW454.59 g/mol
LogP3.41
Rot. Bonds8

About 1-[(2S,3S)-3-cyclohexylpyrrolidin-2-yl]-2-[4-(2-pyridin-2-ylsulfonylacetyl)phenyl]ethanone

1-[(2S,3S)-3-cyclohexylpyrrolidin-2-yl]-2-[4-(2-pyridin-2-ylsulfonylacetyl)phenyl]ethanone (PubChem CID 162213269) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is 1-[(2S,3S)-3-cyclohexylpyrrolidin-2-yl]-2-[4-(2-pyridin-2-ylsulfonylacetyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S)-3-cyclohexylpyrrolidin-2-yl]-2-[4-(2-pyridin-2-ylsulfonylacetyl)phenyl]ethanone
PubChem CID162213269
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC Name1-[(2S,3S)-3-cyclohexylpyrrolidin-2-yl]-2-[4-(2-pyridin-2-ylsulfonylacetyl)phenyl]ethanone
SMILESO=C(CS(=O)(=O)c1ccccn1)c1ccc(CC(=O)[C@H]2NCC[C@H]2C2CCCCC2)cc1
InChIInChI=1S/C25H30N2O4S/c28-22(25-21(13-15-27-25)19-6-2-1-3-7-19)16-18-9-11-20(12-10-18)23(29)17-32(30,31)24-8-4-5-14-26-24/h4-5,8-12,14,19,21,25,27H,1-3,6-7,13,15-17H2/t21-,25-/m0/s1
InChIKeyZTDGNUKMOSJVRV-OFVILXPXSA-N
XLogP3.41
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(2S,3S)-3-cyclohexylpyrrolidin-2-yl]-2-[4-(2-pyridin-2-ylsulfonylacetyl)phenyl]ethanone with MolForge

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Related Compounds

(2S,3S)-3-cyclohexyl-N-[4-(pyridin-2-ylsulfonylcarbamoyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 153322033
N-[(1S,2R)-2-methylcyclohexyl]-2-pyridin-2-ylsulfonylacetamide
CID 94027180
6-[2-[(2S,3S)-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-methyl-1-(trideuteriomethyl)-[1,3]oxazolo[3,4-a]indol-3-one
CID 157387308
2-cyclohexylsulfonylpyridine
CID 22764697
methyl 4-(pyridin-2-ylsulfonylmethyl)benzoate
CID 66877242
N-[(4-fluorophenyl)methyl]-N-methyl-2-pyridin-2-ylsulfonylacetamide
CID 53499045
2-piperidin-2-yl-1-pyridin-2-ylethanone
CID 79539171
2-(pyridin-2-ylsulfonylmethylsulfonyl)pyridine
CID 139827432
2-[(4-fluorophenyl)methylsulfonyl]pyridine
CID 22764648
bis(pyridin-2-ylsulfonyl)methanone
CID 129080912
N-(pyridin-2-ylmethyl)azocane-2-carboxamide
CID 114240037
N-(pyrrolidin-2-ylmethyl)pyridine-2-sulfonamide;hydrochloride
CID 66570297

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-3-cyclohexylpyrrolidin-2-yl]-2-[4-(2-pyridin-2-ylsulfonylacetyl)phenyl]ethanone?
The IUPAC name of 1-[(2S,3S)-3-cyclohexylpyrrolidin-2-yl]-2-[4-(2-pyridin-2-ylsulfonylacetyl)phenyl]ethanone (CID 162213269) is 1-[(2S,3S)-3-cyclohexylpyrrolidin-2-yl]-2-[4-(2-pyridin-2-ylsulfonylacetyl)phenyl]ethanone.
What is the SMILES notation for 1-[(2S,3S)-3-cyclohexylpyrrolidin-2-yl]-2-[4-(2-pyridin-2-ylsulfonylacetyl)phenyl]ethanone?
The canonical SMILES for 1-[(2S,3S)-3-cyclohexylpyrrolidin-2-yl]-2-[4-(2-pyridin-2-ylsulfonylacetyl)phenyl]ethanone is O=C(CS(=O)(=O)c1ccccn1)c1ccc(CC(=O)[C@H]2NCC[C@H]2C2CCCCC2)cc1.
What is the InChIKey of 1-[(2S,3S)-3-cyclohexylpyrrolidin-2-yl]-2-[4-(2-pyridin-2-ylsulfonylacetyl)phenyl]ethanone?
The InChIKey is ZTDGNUKMOSJVRV-OFVILXPXSA-N. The full InChI is InChI=1S/C25H30N2O4S/c28-22(25-21(13-15-27-25)19-6-2-1-3-7-19)16-18-9-11-20(12-10-18)23(29)17-32(30,31)24-8-4-5-14-26-24/h4-5,8-12,14,19,21,25,27H,1-3,6-7,13,15-17H2/t21-,25-/m0/s1.
What are the key properties of 1-[(2S,3S)-3-cyclohexylpyrrolidin-2-yl]-2-[4-(2-pyridin-2-ylsulfonylacetyl)phenyl]ethanone?
1-[(2S,3S)-3-cyclohexylpyrrolidin-2-yl]-2-[4-(2-pyridin-2-ylsulfonylacetyl)phenyl]ethanone has a molecular weight of 454.59 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-3-cyclohexylpyrrolidin-2-yl]-2-[4-(2-pyridin-2-ylsulfonylacetyl)phenyl]ethanone is sourced from PubChem (CID 162213269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).