3-methylidene-1-(4-nitrophenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine

C14H16N2O4S — CID 44597999

IUPAC3-methylidene-1-(4-nitrophenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine
SMILESC=C(C)C1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1=C
InChIInChI=1S/C14H16N2O4S/c1-10(2)14-9-15(8-11(14)3)21(19,20)13-6-4-12(5-7-13)16(17)18/h4-7,14H,1,3,8-9H2,2H3
InChIKeyFOALPVDUMXFHKD-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.35
Rot. Bonds4

About 3-methylidene-1-(4-nitrophenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine

3-methylidene-1-(4-nitrophenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine (PubChem CID 44597999) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-methylidene-1-(4-nitrophenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine.

Molecular Properties

Compound Name3-methylidene-1-(4-nitrophenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine
PubChem CID44597999
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name3-methylidene-1-(4-nitrophenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine
SMILESC=C(C)C1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1=C
InChIInChI=1S/C14H16N2O4S/c1-10(2)14-9-15(8-11(14)3)21(19,20)13-6-4-12(5-7-13)16(17)18/h4-7,14H,1,3,8-9H2,2H3
InChIKeyFOALPVDUMXFHKD-UHFFFAOYSA-N
XLogP2.35
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

(3S)-1-(4-methylphenyl)sulfonyl-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyridine
CID 139186103
(1S,5R)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-amine
CID 99779560
(3S)-1-(4-nitrophenyl)sulfonylpiperidin-3-ol
CID 93033901
2-(4-methylphenyl)sulfonyl-4-(4-nitrobenzoyl)-1,3,4,5,6,7-hexahydroisoquinolin-8-one
CID 102124778
N-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979817
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
CID 39977653
N-[3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
CID 89238635
3-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine
CID 79867888
[(1S,2R)-2-methylcyclopropyl]-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496274
[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl] trifluoromethanesulfonate
CID 142915921
3-methylidene-1-(4-methylphenyl)sulfonyl-5-(4-nitrophenyl)-2,4-dihydropyridine
CID 132937584
3,3-dimethyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120779851

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-1-(4-nitrophenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine?
The IUPAC name of 3-methylidene-1-(4-nitrophenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine (CID 44597999) is 3-methylidene-1-(4-nitrophenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine.
What is the SMILES notation for 3-methylidene-1-(4-nitrophenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine?
The canonical SMILES for 3-methylidene-1-(4-nitrophenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine is C=C(C)C1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1=C.
What is the InChIKey of 3-methylidene-1-(4-nitrophenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine?
The InChIKey is FOALPVDUMXFHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-10(2)14-9-15(8-11(14)3)21(19,20)13-6-4-12(5-7-13)16(17)18/h4-7,14H,1,3,8-9H2,2H3.
What are the key properties of 3-methylidene-1-(4-nitrophenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine?
3-methylidene-1-(4-nitrophenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine has a molecular weight of 308.36 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-1-(4-nitrophenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine is sourced from PubChem (CID 44597999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).