N-[[3-[dideuterio(phenylmethoxy)methyl]cyclobutylidene]amino]-4-methylbenzenesulfonamide

C19H22N2O3S — CID 177250959

IUPACN-[[3-[dideuterio(phenylmethoxy)methyl]cyclobutylidene]amino]-4-methylbenzenesulfonamide
SMILES[2H]C([2H])(OCc1ccccc1)C1CC(=NNS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C19H22N2O3S/c1-15-7-9-19(10-8-15)25(22,23)21-20-18-11-17(12-18)14-24-13-16-5-3-2-4-6-16/h2-10,17,21H,11-14H2,1H3/b20-18-/i14D2
InChIKeyMVLIZBBXYSBKCD-HQPBGQCRSA-N
MW360.48 g/mol
LogP3.26
Rot. Bonds7

About N-[[3-[dideuterio(phenylmethoxy)methyl]cyclobutylidene]amino]-4-methylbenzenesulfonamide

N-[[3-[dideuterio(phenylmethoxy)methyl]cyclobutylidene]amino]-4-methylbenzenesulfonamide (PubChem CID 177250959) has the molecular formula C19H22N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is N-[[3-[dideuterio(phenylmethoxy)methyl]cyclobutylidene]amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[3-[dideuterio(phenylmethoxy)methyl]cyclobutylidene]amino]-4-methylbenzenesulfonamide
PubChem CID177250959
Molecular FormulaC19H22N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC NameN-[[3-[dideuterio(phenylmethoxy)methyl]cyclobutylidene]amino]-4-methylbenzenesulfonamide
SMILES[2H]C([2H])(OCc1ccccc1)C1CC(=NNS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C19H22N2O3S/c1-15-7-9-19(10-8-15)25(22,23)21-20-18-11-17(12-18)14-24-13-16-5-3-2-4-6-16/h2-10,17,21H,11-14H2,1H3/b20-18-/i14D2
InChIKeyMVLIZBBXYSBKCD-HQPBGQCRSA-N
XLogP3.26
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[(E)-4-phenylmethoxybutan-2-ylideneamino]benzenesulfonamide
CID 177447392
ethyl 3-[(4-methylphenyl)sulfonylhydrazinylidene]bicyclo[3.1.0]hexane-6-carboxylate
CID 151349571
4-methyl-N-[(4-phenylcyclohexylidene)amino]benzenesulfonamide
CID 3540750
N-[(E)-(2,2-dibenzylcyclohexylidene)amino]-4-methylbenzenesulfonamide
CID 10343547
4-methyl-N-[(E)-[3-(phenylmethoxymethoxymethyl)-1-bicyclo[1.1.1]pentanyl]methylideneamino]benzenesulfonamide
CID 170713390
N-[(E)-[(2Z)-1,2-diphenyl-2-phenylmethoxyiminoethylidene]amino]-4-methylbenzenesulfonamide
CID 6415851
1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxypropyl)piperidine
CID 162402953
4-methyl-N-[[(1S,4R,6S,9R)-12-[(4-methylphenyl)sulfonylhydrazinylidene]-5-tetracyclo[7.2.1.04,11.06,10]dodecanylidene]amino]benzenesulfonamide
CID 125034492
4-methyl-N-[(4-naphthalen-1-ylcyclohexylidene)amino]benzenesulfonamide
CID 134382089
4-methyl-N-[2-oxo-2-[3-(phenylmethoxymethyl)piperidin-1-yl]ethyl]benzenesulfonamide
CID 142630178
N-[[4-(benzenesulfonylhydrazinylidene)cyclohexylidene]amino]benzenesulfonamide
CID 171981444
ethoxymethylbenzene;methane;1-methyl-4-methylsulfonylbenzene
CID 161269952

Frequently Asked Questions

What is the IUPAC name of N-[[3-[dideuterio(phenylmethoxy)methyl]cyclobutylidene]amino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[3-[dideuterio(phenylmethoxy)methyl]cyclobutylidene]amino]-4-methylbenzenesulfonamide (CID 177250959) is N-[[3-[dideuterio(phenylmethoxy)methyl]cyclobutylidene]amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[3-[dideuterio(phenylmethoxy)methyl]cyclobutylidene]amino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[3-[dideuterio(phenylmethoxy)methyl]cyclobutylidene]amino]-4-methylbenzenesulfonamide is [2H]C([2H])(OCc1ccccc1)C1CC(=NNS(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of N-[[3-[dideuterio(phenylmethoxy)methyl]cyclobutylidene]amino]-4-methylbenzenesulfonamide?
The InChIKey is MVLIZBBXYSBKCD-HQPBGQCRSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-15-7-9-19(10-8-15)25(22,23)21-20-18-11-17(12-18)14-24-13-16-5-3-2-4-6-16/h2-10,17,21H,11-14H2,1H3/b20-18-/i14D2.
What are the key properties of N-[[3-[dideuterio(phenylmethoxy)methyl]cyclobutylidene]amino]-4-methylbenzenesulfonamide?
N-[[3-[dideuterio(phenylmethoxy)methyl]cyclobutylidene]amino]-4-methylbenzenesulfonamide has a molecular weight of 360.48 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[dideuterio(phenylmethoxy)methyl]cyclobutylidene]amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 177250959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).