(NE)-4-methyl-N-[(4-methylphenyl)-pyrrolidin-1-ylmethylidene]benzenesulfonamide

C19H22N2O2S — CID 135016478

IUPAC(NE)-4-methyl-N-[(4-methylphenyl)-pyrrolidin-1-ylmethylidene]benzenesulfonamide
SMILESCc1ccc(/C(=N\S(=O)(=O)c2ccc(C)cc2)N2CCCC2)cc1
InChIInChI=1S/C19H22N2O2S/c1-15-5-9-17(10-6-15)19(21-13-3-4-14-21)20-24(22,23)18-11-7-16(2)8-12-18/h5-12H,3-4,13-14H2,1-2H3/b20-19+
InChIKeyRBLXWFKMVQVZCK-FMQUCBEESA-N
MW342.46 g/mol
LogP3.53
Rot. Bonds3

About (NE)-4-methyl-N-[(4-methylphenyl)-pyrrolidin-1-ylmethylidene]benzenesulfonamide

(NE)-4-methyl-N-[(4-methylphenyl)-pyrrolidin-1-ylmethylidene]benzenesulfonamide (PubChem CID 135016478) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is (NE)-4-methyl-N-[(4-methylphenyl)-pyrrolidin-1-ylmethylidene]benzenesulfonamide.

Molecular Properties

Compound Name(NE)-4-methyl-N-[(4-methylphenyl)-pyrrolidin-1-ylmethylidene]benzenesulfonamide
PubChem CID135016478
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name(NE)-4-methyl-N-[(4-methylphenyl)-pyrrolidin-1-ylmethylidene]benzenesulfonamide
SMILESCc1ccc(/C(=N\S(=O)(=O)c2ccc(C)cc2)N2CCCC2)cc1
InChIInChI=1S/C19H22N2O2S/c1-15-5-9-17(10-6-15)19(21-13-3-4-14-21)20-24(22,23)18-11-7-16(2)8-12-18/h5-12H,3-4,13-14H2,1-2H3/b20-19+
InChIKeyRBLXWFKMVQVZCK-FMQUCBEESA-N
XLogP3.53
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-4-methyl-N-[(4-methylphenyl)-pyrrolidin-1-ylmethylidene]benzenesulfonamide?
The IUPAC name of (NE)-4-methyl-N-[(4-methylphenyl)-pyrrolidin-1-ylmethylidene]benzenesulfonamide (CID 135016478) is (NE)-4-methyl-N-[(4-methylphenyl)-pyrrolidin-1-ylmethylidene]benzenesulfonamide.
What is the SMILES notation for (NE)-4-methyl-N-[(4-methylphenyl)-pyrrolidin-1-ylmethylidene]benzenesulfonamide?
The canonical SMILES for (NE)-4-methyl-N-[(4-methylphenyl)-pyrrolidin-1-ylmethylidene]benzenesulfonamide is Cc1ccc(/C(=N\S(=O)(=O)c2ccc(C)cc2)N2CCCC2)cc1.
What is the InChIKey of (NE)-4-methyl-N-[(4-methylphenyl)-pyrrolidin-1-ylmethylidene]benzenesulfonamide?
The InChIKey is RBLXWFKMVQVZCK-FMQUCBEESA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-15-5-9-17(10-6-15)19(21-13-3-4-14-21)20-24(22,23)18-11-7-16(2)8-12-18/h5-12H,3-4,13-14H2,1-2H3/b20-19+.
What are the key properties of (NE)-4-methyl-N-[(4-methylphenyl)-pyrrolidin-1-ylmethylidene]benzenesulfonamide?
(NE)-4-methyl-N-[(4-methylphenyl)-pyrrolidin-1-ylmethylidene]benzenesulfonamide has a molecular weight of 342.46 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-4-methyl-N-[(4-methylphenyl)-pyrrolidin-1-ylmethylidene]benzenesulfonamide is sourced from PubChem (CID 135016478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).