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

C20H20BrIN2O4S — CID 162416732

IUPAC(3S,4Z)-4-[(4-bromophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
SMILESCc1ccc(S(=O)(=O)N2C/C(=C(\I)c3ccc(Br)cc3)[C@@](C)(C[N+](=O)[O-])C2)cc1
InChIInChI=1S/C20H20BrIN2O4S/c1-14-3-9-17(10-4-14)29(27,28)23-11-18(20(2,12-23)13-24(25)26)19(22)15-5-7-16(21)8-6-15/h3-10H,11-13H2,1-2H3/b19-18+/t20-/m1/s1
InChIKeySDAJHBIRJZZLPW-LNEUUDGLSA-N
MW591.27 g/mol
LogP4.89
Rot. Bonds5

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

(3S,4Z)-4-[(4-bromophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine (PubChem CID 162416732) has the molecular formula C20H20BrIN2O4S and a molecular weight of 591.27 g/mol. Its IUPAC name is (3S,4Z)-4-[(4-bromophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine.

Molecular Properties

Compound Name(3S,4Z)-4-[(4-bromophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
PubChem CID162416732
Molecular FormulaC20H20BrIN2O4S
Molecular Weight591.27 g/mol
Exact Mass589.94
IUPAC Name(3S,4Z)-4-[(4-bromophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
SMILESCc1ccc(S(=O)(=O)N2C/C(=C(\I)c3ccc(Br)cc3)[C@@](C)(C[N+](=O)[O-])C2)cc1
InChIInChI=1S/C20H20BrIN2O4S/c1-14-3-9-17(10-4-14)29(27,28)23-11-18(20(2,12-23)13-24(25)26)19(22)15-5-7-16(21)8-6-15/h3-10H,11-13H2,1-2H3/b19-18+/t20-/m1/s1
InChIKeySDAJHBIRJZZLPW-LNEUUDGLSA-N
XLogP4.89
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.27
LogP ≤ 54.89
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

(4Z)-4-[(4-bromophenyl)-fluoromethylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene
CID 71722675
(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
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-[iodo-(3-methylphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
CID 162416726
(3S,4Z)-4-[(4-tert-butylphenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
CID 162416731
(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
CID 162416868
CID 162416868

Frequently Asked Questions

What is the IUPAC name of (3S,4Z)-4-[(4-bromophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine?
The IUPAC name of (3S,4Z)-4-[(4-bromophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine (CID 162416732) is (3S,4Z)-4-[(4-bromophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine.
What is the SMILES notation for (3S,4Z)-4-[(4-bromophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine?
The canonical SMILES for (3S,4Z)-4-[(4-bromophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine is Cc1ccc(S(=O)(=O)N2C/C(=C(\I)c3ccc(Br)cc3)[C@@](C)(C[N+](=O)[O-])C2)cc1.
What is the InChIKey of (3S,4Z)-4-[(4-bromophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine?
The InChIKey is SDAJHBIRJZZLPW-LNEUUDGLSA-N. The full InChI is InChI=1S/C20H20BrIN2O4S/c1-14-3-9-17(10-4-14)29(27,28)23-11-18(20(2,12-23)13-24(25)26)19(22)15-5-7-16(21)8-6-15/h3-10H,11-13H2,1-2H3/b19-18+/t20-/m1/s1.
What are the key properties of (3S,4Z)-4-[(4-bromophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine?
(3S,4Z)-4-[(4-bromophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine has a molecular weight of 591.27 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4Z)-4-[(4-bromophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine is sourced from PubChem (CID 162416732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).