4-(3-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbut-3-en-2-one

C14H16N2O5S — CID 54475869

IUPAC4-(3-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbut-3-en-2-one
SMILESCC(=O)C(=Cc1cccc([N+](=O)[O-])c1)S(=O)(=O)N1CCCC1
InChIInChI=1S/C14H16N2O5S/c1-11(17)14(22(20,21)15-7-2-3-8-15)10-12-5-4-6-13(9-12)16(18)19/h4-6,9-10H,2-3,7-8H2,1H3
InChIKeyXLNNCXKAIVHYCA-UHFFFAOYSA-N
MW324.36 g/mol
LogP1.95
Rot. Bonds5

About 4-(3-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbut-3-en-2-one

4-(3-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbut-3-en-2-one (PubChem CID 54475869) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is 4-(3-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbut-3-en-2-one.

Molecular Properties

Compound Name4-(3-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbut-3-en-2-one
PubChem CID54475869
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Name4-(3-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbut-3-en-2-one
SMILESCC(=O)C(=Cc1cccc([N+](=O)[O-])c1)S(=O)(=O)N1CCCC1
InChIInChI=1S/C14H16N2O5S/c1-11(17)14(22(20,21)15-7-2-3-8-15)10-12-5-4-6-13(9-12)16(18)19/h4-6,9-10H,2-3,7-8H2,1H3
InChIKeyXLNNCXKAIVHYCA-UHFFFAOYSA-N
XLogP1.95
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dichlorophenyl)-3-pyrrolidin-1-ylsulfonylbut-3-en-2-one
CID 68828353
(E)-3-(3-nitrophenyl)-N-piperidin-1-ylsulfonylprop-2-enamide
CID 60562890
3-methylsulfonyl-4-(3-nitrophenyl)-2-oxobut-3-enal
CID 88798037
3-(3-nitrophenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)prop-2-enoic acid
CID 3287629
1-[(Z)-2-iodoprop-1-enyl]-3-nitrobenzene
CID 11822354
(E)-1-(4-methylsulfonylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 39688380
1-(3-nitrophenyl)prop-1-en-2-yl acetate
CID 131853460
(E)-3-(3-nitrophenyl)-N-(2-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 52662791
(Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 102180856
4-(3-nitrophenyl)-3-pyrimidin-2-ylbut-3-en-2-one
CID 54092816
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-nitrophenyl)methanimine
CID 4511190

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbut-3-en-2-one?
The IUPAC name of 4-(3-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbut-3-en-2-one (CID 54475869) is 4-(3-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbut-3-en-2-one.
What is the SMILES notation for 4-(3-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbut-3-en-2-one?
The canonical SMILES for 4-(3-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbut-3-en-2-one is CC(=O)C(=Cc1cccc([N+](=O)[O-])c1)S(=O)(=O)N1CCCC1.
What is the InChIKey of 4-(3-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbut-3-en-2-one?
The InChIKey is XLNNCXKAIVHYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5S/c1-11(17)14(22(20,21)15-7-2-3-8-15)10-12-5-4-6-13(9-12)16(18)19/h4-6,9-10H,2-3,7-8H2,1H3.
What are the key properties of 4-(3-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbut-3-en-2-one?
4-(3-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbut-3-en-2-one has a molecular weight of 324.36 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbut-3-en-2-one is sourced from PubChem (CID 54475869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).