N-[[1-[3,5-bis(phenylmethoxy)phenyl]-2-(4-phenylmethoxyphenyl)ethylidene]amino]-1-phenylmethanesulfonamide

C42H38N2O5S — CID 141195832

IUPACN-[[1-[3,5-bis(phenylmethoxy)phenyl]-2-(4-phenylmethoxyphenyl)ethylidene]amino]-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)NN=C(Cc1ccc(OCc2ccccc2)cc1)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChIInChI=1S/C42H38N2O5S/c45-50(46,32-37-19-11-4-12-20-37)44-43-42(25-33-21-23-39(24-22-33)47-29-34-13-5-1-6-14-34)38-26-40(48-30-35-15-7-2-8-16-35)28-41(27-38)49-31-36-17-9-3-10-18-36/h1-24,26-28,44H,25,29-32H2
InChIKeyBFXOJIHJOCEKEW-UHFFFAOYSA-N
MW682.84 g/mol
LogP8.49
Rot. Bonds16

About N-[[1-[3,5-bis(phenylmethoxy)phenyl]-2-(4-phenylmethoxyphenyl)ethylidene]amino]-1-phenylmethanesulfonamide

N-[[1-[3,5-bis(phenylmethoxy)phenyl]-2-(4-phenylmethoxyphenyl)ethylidene]amino]-1-phenylmethanesulfonamide (PubChem CID 141195832) has the molecular formula C42H38N2O5S and a molecular weight of 682.84 g/mol. Its IUPAC name is N-[[1-[3,5-bis(phenylmethoxy)phenyl]-2-(4-phenylmethoxyphenyl)ethylidene]amino]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[[1-[3,5-bis(phenylmethoxy)phenyl]-2-(4-phenylmethoxyphenyl)ethylidene]amino]-1-phenylmethanesulfonamide
PubChem CID141195832
Molecular FormulaC42H38N2O5S
Molecular Weight682.84 g/mol
Exact Mass682.25
IUPAC NameN-[[1-[3,5-bis(phenylmethoxy)phenyl]-2-(4-phenylmethoxyphenyl)ethylidene]amino]-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)NN=C(Cc1ccc(OCc2ccccc2)cc1)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChIInChI=1S/C42H38N2O5S/c45-50(46,32-37-19-11-4-12-20-37)44-43-42(25-33-21-23-39(24-22-33)47-29-34-13-5-1-6-14-34)38-26-40(48-30-35-15-7-2-8-16-35)28-41(27-38)49-31-36-17-9-3-10-18-36/h1-24,26-28,44H,25,29-32H2
InChIKeyBFXOJIHJOCEKEW-UHFFFAOYSA-N
XLogP8.49
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.84
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[[2-(3,4-dimethoxyphenyl)-1-(3,5-dimethoxyphenyl)ethylidene]amino]-1-phenylmethanesulfonamide
CID 141351759
3,5-bis(phenylmethoxy)benzoate
CID 6986896
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
3-oxo-4-(4-phenylmethoxyphenyl)butanoic acid
CID 143233810
phenoxymethylbenzene;sulfuric acid
CID 68982967
methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate
CID 54529309
2-oxo-3-(4-phenylmethoxyphenyl)propanoic acid
CID 563772
bis[(4-phenylmethoxyphenyl)methyl] propanedioate
CID 57028067
N-[1-(2,4-dihydroxyphenyl)butylideneamino]-1-phenylmethanesulfonamide
CID 4572549
N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-1-phenylmethanesulfonamide
CID 35388728
(NZ)-N-[1-(4-phenylmethoxyphenyl)propan-2-ylidene]hydroxylamine
CID 79015794
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390

Frequently Asked Questions

What is the IUPAC name of N-[[1-[3,5-bis(phenylmethoxy)phenyl]-2-(4-phenylmethoxyphenyl)ethylidene]amino]-1-phenylmethanesulfonamide?
The IUPAC name of N-[[1-[3,5-bis(phenylmethoxy)phenyl]-2-(4-phenylmethoxyphenyl)ethylidene]amino]-1-phenylmethanesulfonamide (CID 141195832) is N-[[1-[3,5-bis(phenylmethoxy)phenyl]-2-(4-phenylmethoxyphenyl)ethylidene]amino]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[[1-[3,5-bis(phenylmethoxy)phenyl]-2-(4-phenylmethoxyphenyl)ethylidene]amino]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[[1-[3,5-bis(phenylmethoxy)phenyl]-2-(4-phenylmethoxyphenyl)ethylidene]amino]-1-phenylmethanesulfonamide is O=S(=O)(Cc1ccccc1)NN=C(Cc1ccc(OCc2ccccc2)cc1)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1.
What is the InChIKey of N-[[1-[3,5-bis(phenylmethoxy)phenyl]-2-(4-phenylmethoxyphenyl)ethylidene]amino]-1-phenylmethanesulfonamide?
The InChIKey is BFXOJIHJOCEKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N2O5S/c45-50(46,32-37-19-11-4-12-20-37)44-43-42(25-33-21-23-39(24-22-33)47-29-34-13-5-1-6-14-34)38-26-40(48-30-35-15-7-2-8-16-35)28-41(27-38)49-31-36-17-9-3-10-18-36/h1-24,26-28,44H,25,29-32H2.
What are the key properties of N-[[1-[3,5-bis(phenylmethoxy)phenyl]-2-(4-phenylmethoxyphenyl)ethylidene]amino]-1-phenylmethanesulfonamide?
N-[[1-[3,5-bis(phenylmethoxy)phenyl]-2-(4-phenylmethoxyphenyl)ethylidene]amino]-1-phenylmethanesulfonamide has a molecular weight of 682.84 g/mol, XLogP of 8.49, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3,5-bis(phenylmethoxy)phenyl]-2-(4-phenylmethoxyphenyl)ethylidene]amino]-1-phenylmethanesulfonamide is sourced from PubChem (CID 141195832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).