4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-(2-phenylethylsulfonylamino)ethyl]amino]benzenecarboximidamide

C31H34N4O4S — CID 150732564

IUPAC4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-(2-phenylethylsulfonylamino)ethyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC(CNS(=O)(=O)CCc2ccccc2)c2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C31H34N4O4S/c1-38-30-20-26(14-17-29(30)39-22-24-10-6-3-7-11-24)28(35-27-15-12-25(13-16-27)31(32)33)21-34-40(36,37)19-18-23-8-4-2-5-9-23/h2-17,20,28,34-35H,18-19,21-22H2,1H3,(H3,32,33)
InChIKeyJSDGKOROQLHVKX-UHFFFAOYSA-N
MW558.70 g/mol
LogP4.87
Rot. Bonds14

About 4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-(2-phenylethylsulfonylamino)ethyl]amino]benzenecarboximidamide

4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-(2-phenylethylsulfonylamino)ethyl]amino]benzenecarboximidamide (PubChem CID 150732564) has the molecular formula C31H34N4O4S and a molecular weight of 558.70 g/mol. Its IUPAC name is 4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-(2-phenylethylsulfonylamino)ethyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-(2-phenylethylsulfonylamino)ethyl]amino]benzenecarboximidamide
PubChem CID150732564
Molecular FormulaC31H34N4O4S
Molecular Weight558.70 g/mol
Exact Mass558.23
IUPAC Name4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-(2-phenylethylsulfonylamino)ethyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC(CNS(=O)(=O)CCc2ccccc2)c2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C31H34N4O4S/c1-38-30-20-26(14-17-29(30)39-22-24-10-6-3-7-11-24)28(35-27-15-12-25(13-16-27)31(32)33)21-34-40(36,37)19-18-23-8-4-2-5-9-23/h2-17,20,28,34-35H,18-19,21-22H2,1H3,(H3,32,33)
InChIKeyJSDGKOROQLHVKX-UHFFFAOYSA-N
XLogP4.87
TPSA126.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.70
LogP ≤ 54.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]amino]benzenecarboximidamide
CID 54263971
4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-(thiophen-2-ylsulfonylamino)ethyl]amino]benzenecarboximidamide
CID 54374394
4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-(naphthalen-1-ylsulfonylamino)ethyl]amino]benzenecarboximidamide
CID 54348369
acetic acid;(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-phenylethyl)acetamide
CID 70282213
[(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-2-phenylethyl] acetate
CID 70281861
acetic acid;N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-[(4-phenylphenyl)methoxy]phenyl]acetamide
CID 70282706
(2S)-2-amino-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 142634637
acetic acid;(2S)-3-(4-aminophenyl)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]propanoic acid
CID 70280187
acetyl 2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetate
CID 87905123
[(4-carbamimidoylanilino)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-phenylmethoxyphosphinic acid
CID 25019447
2-(4-carbamimidoylanilino)-2-[2-(methanesulfonamido)-5-methoxy-4-phenylmethoxyphenyl]acetic acid
CID 22039146
acetic acid;2-(4-carbamimidoylanilino)-N-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide
CID 70281097

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-(2-phenylethylsulfonylamino)ethyl]amino]benzenecarboximidamide?
The IUPAC name of 4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-(2-phenylethylsulfonylamino)ethyl]amino]benzenecarboximidamide (CID 150732564) is 4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-(2-phenylethylsulfonylamino)ethyl]amino]benzenecarboximidamide.
What is the SMILES notation for 4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-(2-phenylethylsulfonylamino)ethyl]amino]benzenecarboximidamide?
The canonical SMILES for 4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-(2-phenylethylsulfonylamino)ethyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NC(CNS(=O)(=O)CCc2ccccc2)c2ccc(OCc3ccccc3)c(OC)c2)cc1.
What is the InChIKey of 4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-(2-phenylethylsulfonylamino)ethyl]amino]benzenecarboximidamide?
The InChIKey is JSDGKOROQLHVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O4S/c1-38-30-20-26(14-17-29(30)39-22-24-10-6-3-7-11-24)28(35-27-15-12-25(13-16-27)31(32)33)21-34-40(36,37)19-18-23-8-4-2-5-9-23/h2-17,20,28,34-35H,18-19,21-22H2,1H3,(H3,32,33).
What are the key properties of 4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-(2-phenylethylsulfonylamino)ethyl]amino]benzenecarboximidamide?
4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-(2-phenylethylsulfonylamino)ethyl]amino]benzenecarboximidamide has a molecular weight of 558.70 g/mol, XLogP of 4.87, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-(2-phenylethylsulfonylamino)ethyl]amino]benzenecarboximidamide is sourced from PubChem (CID 150732564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).