(3S,4Z)-4-[iodo-(3-methylphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine

C21H23IN2O4S — CID 162416726

IUPAC(3S,4Z)-4-[iodo-(3-methylphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
SMILESCc1ccc(S(=O)(=O)N2C/C(=C(\I)c3cccc(C)c3)[C@@](C)(C[N+](=O)[O-])C2)cc1
InChIInChI=1S/C21H23IN2O4S/c1-15-7-9-18(10-8-15)29(27,28)23-12-19(21(3,13-23)14-24(25)26)20(22)17-6-4-5-16(2)11-17/h4-11H,12-14H2,1-3H3/b20-19+/t21-/m1/s1
InChIKeyJWKYKNOKUANMQX-RABMLOOZSA-N
MW526.40 g/mol
LogP4.44
Rot. Bonds5

About (3S,4Z)-4-[iodo-(3-methylphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine

(3S,4Z)-4-[iodo-(3-methylphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine (PubChem CID 162416726) has the molecular formula C21H23IN2O4S and a molecular weight of 526.40 g/mol. Its IUPAC name is (3S,4Z)-4-[iodo-(3-methylphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine.

Molecular Properties

Compound Name(3S,4Z)-4-[iodo-(3-methylphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
PubChem CID162416726
Molecular FormulaC21H23IN2O4S
Molecular Weight526.40 g/mol
Exact Mass526.04
IUPAC Name(3S,4Z)-4-[iodo-(3-methylphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
SMILESCc1ccc(S(=O)(=O)N2C/C(=C(\I)c3cccc(C)c3)[C@@](C)(C[N+](=O)[O-])C2)cc1
InChIInChI=1S/C21H23IN2O4S/c1-15-7-9-18(10-8-15)29(27,28)23-12-19(21(3,13-23)14-24(25)26)20(22)17-6-4-5-16(2)11-17/h4-11H,12-14H2,1-3H3/b20-19+/t21-/m1/s1
InChIKeyJWKYKNOKUANMQX-RABMLOOZSA-N
XLogP4.44
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.40
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-4-[(4-fluorophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
CID 162416721
(3S,4Z)-4-[iodo-[4-(trifluoromethyl)phenyl]methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
CID 162416722
(2S,3R,5S)-5-ethenyl-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenylpyrrolidine
CID 71527040
(3Z)-3-[(3,5-dimethylphenyl)-iodomethylidene]-4-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine
CID 134953214
(4Z,5S)-4-[iodo(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-7-ene
CID 139092452
4-[(Z)-iodo-[(4S)-4-methyl-1-(4-methylphenyl)sulfonyl-4-(nitromethyl)pyrrolidin-3-ylidene]methyl]benzonitrile
CID 162416719
(3S,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
CID 162416720
(3S,4Z)-4-[iodo-(4-methylphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
CID 162416724
(3S,4Z)-4-[bromo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
CID 162416725
(3S,4Z)-4-[(4-chlorophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
CID 162416727
(3S,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidin-2-one
CID 162416730
(3S,4Z)-4-[(4-tert-butylphenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
CID 162416731

Frequently Asked Questions

What is the IUPAC name of (3S,4Z)-4-[iodo-(3-methylphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine?
The IUPAC name of (3S,4Z)-4-[iodo-(3-methylphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine (CID 162416726) is (3S,4Z)-4-[iodo-(3-methylphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine.
What is the SMILES notation for (3S,4Z)-4-[iodo-(3-methylphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine?
The canonical SMILES for (3S,4Z)-4-[iodo-(3-methylphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine is Cc1ccc(S(=O)(=O)N2C/C(=C(\I)c3cccc(C)c3)[C@@](C)(C[N+](=O)[O-])C2)cc1.
What is the InChIKey of (3S,4Z)-4-[iodo-(3-methylphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine?
The InChIKey is JWKYKNOKUANMQX-RABMLOOZSA-N. The full InChI is InChI=1S/C21H23IN2O4S/c1-15-7-9-18(10-8-15)29(27,28)23-12-19(21(3,13-23)14-24(25)26)20(22)17-6-4-5-16(2)11-17/h4-11H,12-14H2,1-3H3/b20-19+/t21-/m1/s1.
What are the key properties of (3S,4Z)-4-[iodo-(3-methylphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine?
(3S,4Z)-4-[iodo-(3-methylphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine has a molecular weight of 526.40 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4Z)-4-[iodo-(3-methylphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine is sourced from PubChem (CID 162416726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).