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

C20H21IN2O4S — CID 162416720

IUPAC(3S,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
SMILESCc1ccc(S(=O)(=O)N2C/C(=C(\I)c3ccccc3)[C@@](C)(C[N+](=O)[O-])C2)cc1
InChIInChI=1S/C20H21IN2O4S/c1-15-8-10-17(11-9-15)28(26,27)22-12-18(20(2,13-22)14-23(24)25)19(21)16-6-4-3-5-7-16/h3-11H,12-14H2,1-2H3/b19-18+/t20-/m1/s1
InChIKeyILKPCCHLUKCAMT-LNEUUDGLSA-N
MW512.37 g/mol
LogP4.13
Rot. Bonds5

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

(3S,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine (PubChem CID 162416720) has the molecular formula C20H21IN2O4S and a molecular weight of 512.37 g/mol. Its IUPAC name is (3S,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine.

Molecular Properties

Compound Name(3S,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
PubChem CID162416720
Molecular FormulaC20H21IN2O4S
Molecular Weight512.37 g/mol
Exact Mass512.03
IUPAC Name(3S,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
SMILESCc1ccc(S(=O)(=O)N2C/C(=C(\I)c3ccccc3)[C@@](C)(C[N+](=O)[O-])C2)cc1
InChIInChI=1S/C20H21IN2O4S/c1-15-8-10-17(11-9-15)28(26,27)22-12-18(20(2,13-22)14-23(24)25)19(21)16-6-4-3-5-7-16/h3-11H,12-14H2,1-2H3/b19-18+/t20-/m1/s1
InChIKeyILKPCCHLUKCAMT-LNEUUDGLSA-N
XLogP4.13
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.37
LogP ≤ 54.13
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

(3R,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine
CID 135027457
(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
3-(Iodomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 66553568
3-Butyl-3-(iodomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 66553569
(2S,3R,5S)-5-ethenyl-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenylpyrrolidine
CID 71527040
(3aZ,5Z,9aR)-9a-methyl-2-(4-methylphenyl)sulfonyl-4-phenyl-3,7,8,9-tetrahydro-1H-cycloocta[c]pyrrole
CID 135006134
(2R,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]-3-prop-1-en-2-ylpyrrolidine
CID 135067373
(4Z,5S)-4-[iodo(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-7-ene
CID 139092452
(3S,4Z)-4-[iodo(thiophen-2-yl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
CID 162416718
4-[(Z)-iodo-[(4S)-4-methyl-1-(4-methylphenyl)sulfonyl-4-(nitromethyl)pyrrolidin-3-ylidene]methyl]benzonitrile
CID 162416719
(3S,4Z)-4-[iodo-(4-methylphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
CID 162416724

Frequently Asked Questions

What is the IUPAC name of (3S,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine?
The IUPAC name of (3S,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine (CID 162416720) is (3S,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine.
What is the SMILES notation for (3S,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine?
The canonical SMILES for (3S,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine is Cc1ccc(S(=O)(=O)N2C/C(=C(\I)c3ccccc3)[C@@](C)(C[N+](=O)[O-])C2)cc1.
What is the InChIKey of (3S,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine?
The InChIKey is ILKPCCHLUKCAMT-LNEUUDGLSA-N. The full InChI is InChI=1S/C20H21IN2O4S/c1-15-8-10-17(11-9-15)28(26,27)22-12-18(20(2,13-22)14-23(24)25)19(21)16-6-4-3-5-7-16/h3-11H,12-14H2,1-2H3/b19-18+/t20-/m1/s1.
What are the key properties of (3S,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine?
(3S,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine has a molecular weight of 512.37 g/mol, XLogP of 4.13, 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(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine is sourced from PubChem (CID 162416720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).