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

C14H17IN2O4S — CID 162416734

IUPAC(3S,4Z)-4-(iodomethylidene)-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
SMILESCc1ccc(S(=O)(=O)N2C/C(=C\I)[C@@](C)(C[N+](=O)[O-])C2)cc1
InChIInChI=1S/C14H17IN2O4S/c1-11-3-5-13(6-4-11)22(20,21)16-8-12(7-15)14(2,9-16)10-17(18)19/h3-7H,8-10H2,1-2H3/b12-7+/t14-/m1/s1
InChIKeyPULFHWIUNFVPTA-WEKMIXOTSA-N
MW436.27 g/mol
LogP2.60
Rot. Bonds4

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

(3S,4Z)-4-(iodomethylidene)-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine (PubChem CID 162416734) has the molecular formula C14H17IN2O4S and a molecular weight of 436.27 g/mol. Its IUPAC name is (3S,4Z)-4-(iodomethylidene)-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine.

Molecular Properties

Compound Name(3S,4Z)-4-(iodomethylidene)-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
PubChem CID162416734
Molecular FormulaC14H17IN2O4S
Molecular Weight436.27 g/mol
Exact Mass436.00
IUPAC Name(3S,4Z)-4-(iodomethylidene)-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
SMILESCc1ccc(S(=O)(=O)N2C/C(=C\I)[C@@](C)(C[N+](=O)[O-])C2)cc1
InChIInChI=1S/C14H17IN2O4S/c1-11-3-5-13(6-4-11)22(20,21)16-8-12(7-15)14(2,9-16)10-17(18)19/h3-7H,8-10H2,1-2H3/b12-7+/t14-/m1/s1
InChIKeyPULFHWIUNFVPTA-WEKMIXOTSA-N
XLogP2.60
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.27
LogP ≤ 52.60
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
4-(Iodomethyl)-2,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 11538417
3-(Iodomethylene)-1-tosylpyrrolidine
CID 60146996
3-(Iodomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 66553568
3-Butyl-3-(iodomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 66553569
3-(Iodomethyl)-1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine
CID 66553570
3-Ethenyl-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101550068
3-(Chloromethyl)-1-(4-methylphenyl)sulfonyl-4-(nitromethyl)pyrrolidine
CID 102171005
(2S)-2-(iodomethyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102220489
3-Ethyl-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 134946960
(4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine
CID 162400445

Frequently Asked Questions

What is the IUPAC name of (3S,4Z)-4-(iodomethylidene)-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine?
The IUPAC name of (3S,4Z)-4-(iodomethylidene)-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine (CID 162416734) is (3S,4Z)-4-(iodomethylidene)-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine.
What is the SMILES notation for (3S,4Z)-4-(iodomethylidene)-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine?
The canonical SMILES for (3S,4Z)-4-(iodomethylidene)-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine is Cc1ccc(S(=O)(=O)N2C/C(=C\I)[C@@](C)(C[N+](=O)[O-])C2)cc1.
What is the InChIKey of (3S,4Z)-4-(iodomethylidene)-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine?
The InChIKey is PULFHWIUNFVPTA-WEKMIXOTSA-N. The full InChI is InChI=1S/C14H17IN2O4S/c1-11-3-5-13(6-4-11)22(20,21)16-8-12(7-15)14(2,9-16)10-17(18)19/h3-7H,8-10H2,1-2H3/b12-7+/t14-/m1/s1.
What are the key properties of (3S,4Z)-4-(iodomethylidene)-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine?
(3S,4Z)-4-(iodomethylidene)-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine has a molecular weight of 436.27 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4Z)-4-(iodomethylidene)-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine is sourced from PubChem (CID 162416734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).