3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2-thiophen-3-ylpyrrolidin-1-yl)prop-2-en-1-one

C23H28N2O3S2 — CID 55777117

IUPAC3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2-thiophen-3-ylpyrrolidin-1-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCCC1c1ccsc1
InChIInChI=1S/C23H28N2O3S2/c26-23(25-16-5-6-22(25)20-13-17-29-18-20)12-9-19-7-10-21(11-8-19)30(27,28)24-14-3-1-2-4-15-24/h7-13,17-18,22H,1-6,14-16H2
InChIKeyQVYWIKGBKUJPJH-UHFFFAOYSA-N
MW444.62 g/mol
LogP4.69
Rot. Bonds5

About 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2-thiophen-3-ylpyrrolidin-1-yl)prop-2-en-1-one

3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2-thiophen-3-ylpyrrolidin-1-yl)prop-2-en-1-one (PubChem CID 55777117) has the molecular formula C23H28N2O3S2 and a molecular weight of 444.62 g/mol. Its IUPAC name is 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2-thiophen-3-ylpyrrolidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2-thiophen-3-ylpyrrolidin-1-yl)prop-2-en-1-one
PubChem CID55777117
Molecular FormulaC23H28N2O3S2
Molecular Weight444.62 g/mol
Exact Mass444.15
IUPAC Name3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2-thiophen-3-ylpyrrolidin-1-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCCC1c1ccsc1
InChIInChI=1S/C23H28N2O3S2/c26-23(25-16-5-6-22(25)20-13-17-29-18-20)12-9-19-7-10-21(11-8-19)30(27,28)24-14-3-1-2-4-15-24/h7-13,17-18,22H,1-6,14-16H2
InChIKeyQVYWIKGBKUJPJH-UHFFFAOYSA-N
XLogP4.69
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cyclopropyl-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 94117667
(E)-N-(4-piperidin-1-ylsulfonylphenyl)-3-thiophen-3-ylprop-2-enamide
CID 30269722
(1-propylsulfonylpiperidin-3-yl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 55714417
1-(2-thiophen-3-ylpiperidin-1-yl)ethanone
CID 102544384
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-cyclohexyl-N-methylprop-2-enamide
CID 55334511
(4-propan-2-ylsulfonylphenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 55776937
(2S)-N-(2-oxo-2-piperidin-1-ylethyl)-2-thiophen-3-ylpyrrolidine-1-carboxamide
CID 94103812
(2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propan-1-one
CID 124736674
2,2-dimethyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one
CID 64591656
N-[3-oxo-3-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]propyl]methanesulfonamide
CID 94117741
phenyl-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 60770024
N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide
CID 55792658

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2-thiophen-3-ylpyrrolidin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2-thiophen-3-ylpyrrolidin-1-yl)prop-2-en-1-one (CID 55777117) is 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2-thiophen-3-ylpyrrolidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2-thiophen-3-ylpyrrolidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2-thiophen-3-ylpyrrolidin-1-yl)prop-2-en-1-one is O=C(C=Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCCC1c1ccsc1.
What is the InChIKey of 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2-thiophen-3-ylpyrrolidin-1-yl)prop-2-en-1-one?
The InChIKey is QVYWIKGBKUJPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S2/c26-23(25-16-5-6-22(25)20-13-17-29-18-20)12-9-19-7-10-21(11-8-19)30(27,28)24-14-3-1-2-4-15-24/h7-13,17-18,22H,1-6,14-16H2.
What are the key properties of 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2-thiophen-3-ylpyrrolidin-1-yl)prop-2-en-1-one?
3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2-thiophen-3-ylpyrrolidin-1-yl)prop-2-en-1-one has a molecular weight of 444.62 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2-thiophen-3-ylpyrrolidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 55777117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).