(3S,4Z)-4-[iodo(thiophen-2-yl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine

C18H19IN2O4S2 — CID 162416718

IUPAC(3S,4Z)-4-[iodo(thiophen-2-yl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
SMILESCc1ccc(S(=O)(=O)N2C/C(=C(\I)c3cccs3)[C@@](C)(C[N+](=O)[O-])C2)cc1
InChIInChI=1S/C18H19IN2O4S2/c1-13-5-7-14(8-6-13)27(24,25)20-10-15(17(19)16-4-3-9-26-16)18(2,11-20)12-21(22)23/h3-9H,10-12H2,1-2H3/b17-15+/t18-/m1/s1
InChIKeyXCXCVMYAUUSRQL-WBWKYDSYSA-N
MW518.40 g/mol
LogP4.19
Rot. Bonds5

About (3S,4Z)-4-[iodo(thiophen-2-yl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine

(3S,4Z)-4-[iodo(thiophen-2-yl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine (PubChem CID 162416718) has the molecular formula C18H19IN2O4S2 and a molecular weight of 518.40 g/mol. Its IUPAC name is (3S,4Z)-4-[iodo(thiophen-2-yl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine.

Molecular Properties

Compound Name(3S,4Z)-4-[iodo(thiophen-2-yl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
PubChem CID162416718
Molecular FormulaC18H19IN2O4S2
Molecular Weight518.40 g/mol
Exact Mass517.98
IUPAC Name(3S,4Z)-4-[iodo(thiophen-2-yl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
SMILESCc1ccc(S(=O)(=O)N2C/C(=C(\I)c3cccs3)[C@@](C)(C[N+](=O)[O-])C2)cc1
InChIInChI=1S/C18H19IN2O4S2/c1-13-5-7-14(8-6-13)27(24,25)20-10-15(17(19)16-4-3-9-26-16)18(2,11-20)12-21(22)23/h3-9H,10-12H2,1-2H3/b17-15+/t18-/m1/s1
InChIKeyXCXCVMYAUUSRQL-WBWKYDSYSA-N
XLogP4.19
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.40
LogP ≤ 54.19
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

(3R,4Z)-4-[iodo(thiophen-2-yl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine
CID 135027459
(4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-(thiophen-2-ylmethylidene)pyrrolidine
CID 134949063
(3S,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
CID 162416720
(3S,4Z)-4-(iodomethylidene)-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
CID 162416734
(3R,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
CID 162416863
(3S)-1-(4-methylphenyl)sulfonyl-5-nitro-3-prop-1-en-2-yl-4-thiophen-2-yl-3,6-dihydro-2H-pyridine
CID 164681374
1-(4-Methylphenyl)sulfonyl-3-prop-1-en-2-yl-4-(2-thiophen-2-ylethenylidene)pyrrolidine
CID 57343324
1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-yl-4-[(E)-2-thiophen-2-ylethenyl]-2,5-dihydropyrrole
CID 177593174

Frequently Asked Questions

What is the IUPAC name of (3S,4Z)-4-[iodo(thiophen-2-yl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine?
The IUPAC name of (3S,4Z)-4-[iodo(thiophen-2-yl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine (CID 162416718) is (3S,4Z)-4-[iodo(thiophen-2-yl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine.
What is the SMILES notation for (3S,4Z)-4-[iodo(thiophen-2-yl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine?
The canonical SMILES for (3S,4Z)-4-[iodo(thiophen-2-yl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine is Cc1ccc(S(=O)(=O)N2C/C(=C(\I)c3cccs3)[C@@](C)(C[N+](=O)[O-])C2)cc1.
What is the InChIKey of (3S,4Z)-4-[iodo(thiophen-2-yl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine?
The InChIKey is XCXCVMYAUUSRQL-WBWKYDSYSA-N. The full InChI is InChI=1S/C18H19IN2O4S2/c1-13-5-7-14(8-6-13)27(24,25)20-10-15(17(19)16-4-3-9-26-16)18(2,11-20)12-21(22)23/h3-9H,10-12H2,1-2H3/b17-15+/t18-/m1/s1.
What are the key properties of (3S,4Z)-4-[iodo(thiophen-2-yl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine?
(3S,4Z)-4-[iodo(thiophen-2-yl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine has a molecular weight of 518.40 g/mol, XLogP of 4.19, 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(thiophen-2-yl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine is sourced from PubChem (CID 162416718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).