4-methyl-N-[(E)-[3-(phenylmethoxymethoxymethyl)-1-bicyclo[1.1.1]pentanyl]methylideneamino]benzenesulfonamide

C22H26N2O4S — CID 170713390

IUPAC4-methyl-N-[(E)-[3-(phenylmethoxymethoxymethyl)-1-bicyclo[1.1.1]pentanyl]methylideneamino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/C23CC(COCOCc4ccccc4)(C2)C3)cc1
InChIInChI=1S/C22H26N2O4S/c1-18-7-9-20(10-8-18)29(25,26)24-23-15-21-12-22(13-21,14-21)16-28-17-27-11-19-5-3-2-4-6-19/h2-10,15,24H,11-14,16-17H2,1H3/b23-15+
InChIKeyACBNFVIPDLLOHY-HZHRSRAPSA-N
MW414.53 g/mol
LogP3.62
Rot. Bonds10

About 4-methyl-N-[(E)-[3-(phenylmethoxymethoxymethyl)-1-bicyclo[1.1.1]pentanyl]methylideneamino]benzenesulfonamide

4-methyl-N-[(E)-[3-(phenylmethoxymethoxymethyl)-1-bicyclo[1.1.1]pentanyl]methylideneamino]benzenesulfonamide (PubChem CID 170713390) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 4-methyl-N-[(E)-[3-(phenylmethoxymethoxymethyl)-1-bicyclo[1.1.1]pentanyl]methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(E)-[3-(phenylmethoxymethoxymethyl)-1-bicyclo[1.1.1]pentanyl]methylideneamino]benzenesulfonamide
PubChem CID170713390
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name4-methyl-N-[(E)-[3-(phenylmethoxymethoxymethyl)-1-bicyclo[1.1.1]pentanyl]methylideneamino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/C23CC(COCOCc4ccccc4)(C2)C3)cc1
InChIInChI=1S/C22H26N2O4S/c1-18-7-9-20(10-8-18)29(25,26)24-23-15-21-12-22(13-21,14-21)16-28-17-27-11-19-5-3-2-4-6-19/h2-10,15,24H,11-14,16-17H2,1H3/b23-15+
InChIKeyACBNFVIPDLLOHY-HZHRSRAPSA-N
XLogP3.62
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-methyl-N-[(E)-[3-(phenylmethoxymethoxymethyl)-1-bicyclo[1.1.1]pentanyl]methylideneamino]benzenesulfonamide with MolForge

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Related Compounds

methyl 3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]bicyclo[1.1.1]pentane-1-carboxylate
CID 164574195
4-methyl-N-[(E)-4-phenylmethoxybutan-2-ylideneamino]benzenesulfonamide
CID 177447392
N-[(2-benzylphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 175789104
tert-butyl N-[3-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate
CID 177092415
tert-butyl N-[3-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate
CID 168861677
N-[[3-[dideuterio(phenylmethoxy)methyl]cyclobutylidene]amino]-4-methylbenzenesulfonamide
CID 177250959
N-[(3,3-dimethoxy-1-methylcyclobutyl)methylideneamino]-4-methylbenzenesulfonamide
CID 172865741
N-[(Z)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]-4-methylbenzenesulfonamide
CID 45378579
4-methyl-N-[(E)-(1-trimethylsilylcyclopropyl)methylideneamino]benzenesulfonamide
CID 10781288
N-[(E)-(2,2-dibenzylcyclohexylidene)amino]-4-methylbenzenesulfonamide
CID 10343547
N-[(E)-[(2Z)-1,2-diphenyl-2-phenylmethoxyiminoethylidene]amino]-4-methylbenzenesulfonamide
CID 6415851
4-methyl-N-[(2S)-4-oxo-1-phenylmethoxybutan-2-yl]benzenesulfonamide
CID 135006308

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(E)-[3-(phenylmethoxymethoxymethyl)-1-bicyclo[1.1.1]pentanyl]methylideneamino]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(E)-[3-(phenylmethoxymethoxymethyl)-1-bicyclo[1.1.1]pentanyl]methylideneamino]benzenesulfonamide (CID 170713390) is 4-methyl-N-[(E)-[3-(phenylmethoxymethoxymethyl)-1-bicyclo[1.1.1]pentanyl]methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(E)-[3-(phenylmethoxymethoxymethyl)-1-bicyclo[1.1.1]pentanyl]methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(E)-[3-(phenylmethoxymethoxymethyl)-1-bicyclo[1.1.1]pentanyl]methylideneamino]benzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C/C23CC(COCOCc4ccccc4)(C2)C3)cc1.
What is the InChIKey of 4-methyl-N-[(E)-[3-(phenylmethoxymethoxymethyl)-1-bicyclo[1.1.1]pentanyl]methylideneamino]benzenesulfonamide?
The InChIKey is ACBNFVIPDLLOHY-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-18-7-9-20(10-8-18)29(25,26)24-23-15-21-12-22(13-21,14-21)16-28-17-27-11-19-5-3-2-4-6-19/h2-10,15,24H,11-14,16-17H2,1H3/b23-15+.
What are the key properties of 4-methyl-N-[(E)-[3-(phenylmethoxymethoxymethyl)-1-bicyclo[1.1.1]pentanyl]methylideneamino]benzenesulfonamide?
4-methyl-N-[(E)-[3-(phenylmethoxymethoxymethyl)-1-bicyclo[1.1.1]pentanyl]methylideneamino]benzenesulfonamide has a molecular weight of 414.53 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(E)-[3-(phenylmethoxymethoxymethyl)-1-bicyclo[1.1.1]pentanyl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 170713390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).