1-[(3S)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)ethanone

C21H29N3O5S — CID 98188587

IUPAC1-[(3S)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CC[C@H](N3CC=CC3)C2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H29N3O5S/c1-28-19-5-4-17(14-20(19)30(26,27)24-10-12-29-13-11-24)15-21(25)23-9-6-18(16-23)22-7-2-3-8-22/h2-5,14,18H,6-13,15-16H2,1H3/t18-/m0/s1
InChIKeyYJJBFNUTQJLGGD-SFHVURJKSA-N
MW435.55 g/mol
LogP0.73
Rot. Bonds6

About 1-[(3S)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)ethanone

1-[(3S)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)ethanone (PubChem CID 98188587) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is 1-[(3S)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)ethanone
PubChem CID98188587
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC Name1-[(3S)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CC[C@H](N3CC=CC3)C2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H29N3O5S/c1-28-19-5-4-17(14-20(19)30(26,27)24-10-12-29-13-11-24)15-21(25)23-9-6-18(16-23)22-7-2-3-8-22/h2-5,14,18H,6-13,15-16H2,1H3/t18-/m0/s1
InChIKeyYJJBFNUTQJLGGD-SFHVURJKSA-N
XLogP0.73
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(3S)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119453904
N-(2-amino-2-methylpropyl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 119630260
(4-methylphenyl)methyl 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate
CID 7213290
2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-prop-2-enylacetamide
CID 35017947
(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-[(3R)-3-methylpyrrolidin-1-yl]methanone
CID 95285624
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 40985124
1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)ethanone
CID 39137546
2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[3-(methylamino)propyl]acetamide
CID 119433834
N-(3,4-dimethylphenyl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 26593882
(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 36608437
1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)ethanone
CID 42894242
N-[(2S)-1-aminopropan-2-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide;hydrochloride
CID 120507324

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)ethanone?
The IUPAC name of 1-[(3S)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)ethanone (CID 98188587) is 1-[(3S)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-[(3S)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)ethanone?
The canonical SMILES for 1-[(3S)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)ethanone is COc1ccc(CC(=O)N2CC[C@H](N3CC=CC3)C2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 1-[(3S)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)ethanone?
The InChIKey is YJJBFNUTQJLGGD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-28-19-5-4-17(14-20(19)30(26,27)24-10-12-29-13-11-24)15-21(25)23-9-6-18(16-23)22-7-2-3-8-22/h2-5,14,18H,6-13,15-16H2,1H3/t18-/m0/s1.
What are the key properties of 1-[(3S)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)ethanone?
1-[(3S)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)ethanone has a molecular weight of 435.55 g/mol, XLogP of 0.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 98188587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).