(3S,4Z)-3-methyl-4-[3-(4-methylphenyl)-1-phenylprop-2-ynylidene]-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine

C29H28N2O4S — CID 162416864

IUPAC(3S,4Z)-3-methyl-4-[3-(4-methylphenyl)-1-phenylprop-2-ynylidene]-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
SMILESCc1ccc(C#C/C(=C2\CN(S(=O)(=O)c3ccc(C)cc3)C[C@]2(C)C[N+](=O)[O-])c2ccccc2)cc1
InChIInChI=1S/C29H28N2O4S/c1-22-9-13-24(14-10-22)15-18-27(25-7-5-4-6-8-25)28-19-30(20-29(28,3)21-31(32)33)36(34,35)26-16-11-23(2)12-17-26/h4-14,16-17H,19-21H2,1-3H3/b28-27-/t29-/m1/s1
InChIKeyTXWIUEBDNLCHKY-GQRBHMBBSA-N
MW500.62 g/mol
LogP5.10
Rot. Bonds5

About (3S,4Z)-3-methyl-4-[3-(4-methylphenyl)-1-phenylprop-2-ynylidene]-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine

(3S,4Z)-3-methyl-4-[3-(4-methylphenyl)-1-phenylprop-2-ynylidene]-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine (PubChem CID 162416864) has the molecular formula C29H28N2O4S and a molecular weight of 500.62 g/mol. Its IUPAC name is (3S,4Z)-3-methyl-4-[3-(4-methylphenyl)-1-phenylprop-2-ynylidene]-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine.

Molecular Properties

Compound Name(3S,4Z)-3-methyl-4-[3-(4-methylphenyl)-1-phenylprop-2-ynylidene]-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
PubChem CID162416864
Molecular FormulaC29H28N2O4S
Molecular Weight500.62 g/mol
Exact Mass500.18
IUPAC Name(3S,4Z)-3-methyl-4-[3-(4-methylphenyl)-1-phenylprop-2-ynylidene]-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
SMILESCc1ccc(C#C/C(=C2\CN(S(=O)(=O)c3ccc(C)cc3)C[C@]2(C)C[N+](=O)[O-])c2ccccc2)cc1
InChIInChI=1S/C29H28N2O4S/c1-22-9-13-24(14-10-22)15-18-27(25-7-5-4-6-8-25)28-19-30(20-29(28,3)21-31(32)33)36(34,35)26-16-11-23(2)12-17-26/h4-14,16-17H,19-21H2,1-3H3/b28-27-/t29-/m1/s1
InChIKeyTXWIUEBDNLCHKY-GQRBHMBBSA-N
XLogP5.10
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3S,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidin-2-one
CID 162416730
(2E)-2-[4-methyl-1-(4-methylphenyl)sulfonyl-4-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]-2-(2-methylphenyl)acetonitrile
CID 102359470
ethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate
CID 139188616
(4Z,5R)-4-[fluoro(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene
CID 139092720
(4Z)-4-[iodo-(4-phenylphenyl)methylidene]-7,7-dimethyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-9-ene
CID 71513714
[(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone
CID 11167059
(4Z)-4-[chloro-(4-methoxyphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(2,2,2-trifluoroethyl)pyrrolidine
CID 164676701
(2Z)-2-[4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-2-phenylacetonitrile
CID 177431926
5-(4-methylphenyl)sulfonyl-1,3-diphenyl-4,6-dihydrofuro[3,4-c]pyrrole
CID 132990624
4-benzhydrylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 25147239
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4-phenylphenyl)methanone
CID 1147933
2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8691959

Frequently Asked Questions

What is the IUPAC name of (3S,4Z)-3-methyl-4-[3-(4-methylphenyl)-1-phenylprop-2-ynylidene]-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine?
The IUPAC name of (3S,4Z)-3-methyl-4-[3-(4-methylphenyl)-1-phenylprop-2-ynylidene]-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine (CID 162416864) is (3S,4Z)-3-methyl-4-[3-(4-methylphenyl)-1-phenylprop-2-ynylidene]-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine.
What is the SMILES notation for (3S,4Z)-3-methyl-4-[3-(4-methylphenyl)-1-phenylprop-2-ynylidene]-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine?
The canonical SMILES for (3S,4Z)-3-methyl-4-[3-(4-methylphenyl)-1-phenylprop-2-ynylidene]-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine is Cc1ccc(C#C/C(=C2\CN(S(=O)(=O)c3ccc(C)cc3)C[C@]2(C)C[N+](=O)[O-])c2ccccc2)cc1.
What is the InChIKey of (3S,4Z)-3-methyl-4-[3-(4-methylphenyl)-1-phenylprop-2-ynylidene]-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine?
The InChIKey is TXWIUEBDNLCHKY-GQRBHMBBSA-N. The full InChI is InChI=1S/C29H28N2O4S/c1-22-9-13-24(14-10-22)15-18-27(25-7-5-4-6-8-25)28-19-30(20-29(28,3)21-31(32)33)36(34,35)26-16-11-23(2)12-17-26/h4-14,16-17H,19-21H2,1-3H3/b28-27-/t29-/m1/s1.
What are the key properties of (3S,4Z)-3-methyl-4-[3-(4-methylphenyl)-1-phenylprop-2-ynylidene]-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine?
(3S,4Z)-3-methyl-4-[3-(4-methylphenyl)-1-phenylprop-2-ynylidene]-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine has a molecular weight of 500.62 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4Z)-3-methyl-4-[3-(4-methylphenyl)-1-phenylprop-2-ynylidene]-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine is sourced from PubChem (CID 162416864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).