(3S,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidin-2-one

C20H19IN2O5S — CID 162416730

IUPAC(3S,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C/C(=C(\I)c3ccccc3)[C@@](C)(C[N+](=O)[O-])C2=O)cc1
InChIInChI=1S/C20H19IN2O5S/c1-14-8-10-16(11-9-14)29(27,28)22-12-17(18(21)15-6-4-3-5-7-15)20(2,19(22)24)13-23(25)26/h3-11H,12-13H2,1-2H3/b18-17+/t20-/m1/s1
InChIKeyNOBXODPLKQOWEJ-CECJQHFESA-N
MW526.35 g/mol
LogP3.66
Rot. Bonds5

About (3S,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidin-2-one

(3S,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidin-2-one (PubChem CID 162416730) has the molecular formula C20H19IN2O5S and a molecular weight of 526.35 g/mol. Its IUPAC name is (3S,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidin-2-one
PubChem CID162416730
Molecular FormulaC20H19IN2O5S
Molecular Weight526.35 g/mol
Exact Mass526.01
IUPAC Name(3S,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C/C(=C(\I)c3ccccc3)[C@@](C)(C[N+](=O)[O-])C2=O)cc1
InChIInChI=1S/C20H19IN2O5S/c1-14-8-10-16(11-9-14)29(27,28)22-12-17(18(21)15-6-4-3-5-7-15)20(2,19(22)24)13-23(25)26/h3-11H,12-13H2,1-2H3/b18-17+/t20-/m1/s1
InChIKeyNOBXODPLKQOWEJ-CECJQHFESA-N
XLogP3.66
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.35
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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,4Z)-3-methyl-4-[3-(4-methylphenyl)-1-phenylprop-2-ynylidene]-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
CID 162416864
(4Z)-4-[iodo-(4-phenylphenyl)methylidene]-7,7-dimethyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-9-ene
CID 71513714
5,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-phenyl-1,2-dihydro-3-benzazepin-4-one
CID 155907249
3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylsulfanylpiperidin-2-one
CID 10248904
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781
3-(4-methylphenyl)sulfonyl-5-phenyl-4,5-dihydro-1H-benzo[g][3]benzazepin-2-one
CID 155907204
1-(4-methylphenyl)sulfonyl-6-nitro-4-phenyl-2H-quinoline
CID 134926206
6-benzyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione
CID 143236604
(3aS,6S)-4,4-dimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,6-tetrahydropyrano[3,4-c]pyrrole
CID 135054485
(NE)-N-[2-benzhydrylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]hydroxylamine
CID 139095900
(1R,6R)-1-methyl-3-(4-methylphenyl)sulfonyl-6-phenyl-3-azabicyclo[4.1.0]heptane-4,5-dione
CID 122233237
1-(4-methylphenyl)sulfonyl-3-[(4-nitrophenyl)methylidene]-2H-quinolin-4-one
CID 1207324

Frequently Asked Questions

What is the IUPAC name of (3S,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidin-2-one?
The IUPAC name of (3S,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidin-2-one (CID 162416730) is (3S,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidin-2-one.
What is the SMILES notation for (3S,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidin-2-one?
The canonical SMILES for (3S,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidin-2-one is Cc1ccc(S(=O)(=O)N2C/C(=C(\I)c3ccccc3)[C@@](C)(C[N+](=O)[O-])C2=O)cc1.
What is the InChIKey of (3S,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidin-2-one?
The InChIKey is NOBXODPLKQOWEJ-CECJQHFESA-N. The full InChI is InChI=1S/C20H19IN2O5S/c1-14-8-10-16(11-9-14)29(27,28)22-12-17(18(21)15-6-4-3-5-7-15)20(2,19(22)24)13-23(25)26/h3-11H,12-13H2,1-2H3/b18-17+/t20-/m1/s1.
What are the key properties of (3S,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidin-2-one?
(3S,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidin-2-one has a molecular weight of 526.35 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidin-2-one is sourced from PubChem (CID 162416730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).