4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]amino]benzenecarboximidamide

C32H36N4O4S — CID 54263971

IUPAC4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC(CNS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C32H36N4O4S/c1-22(2)24-11-16-28(17-12-24)41(37,38)35-20-29(36-27-14-9-25(10-15-27)32(33)34)26-13-18-30(31(19-26)39-3)40-21-23-7-5-4-6-8-23/h4-19,22,29,35-36H,20-21H2,1-3H3,(H3,33,34)
InChIKeyRFLKXXLZEAIUFS-UHFFFAOYSA-N
MW572.73 g/mol
LogP5.81
Rot. Bonds13

About 4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]amino]benzenecarboximidamide

4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]amino]benzenecarboximidamide (PubChem CID 54263971) has the molecular formula C32H36N4O4S and a molecular weight of 572.73 g/mol. Its IUPAC name is 4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]amino]benzenecarboximidamide
PubChem CID54263971
Molecular FormulaC32H36N4O4S
Molecular Weight572.73 g/mol
Exact Mass572.25
IUPAC Name4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC(CNS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C32H36N4O4S/c1-22(2)24-11-16-28(17-12-24)41(37,38)35-20-29(36-27-14-9-25(10-15-27)32(33)34)26-13-18-30(31(19-26)39-3)40-21-23-7-5-4-6-8-23/h4-19,22,29,35-36H,20-21H2,1-3H3,(H3,33,34)
InChIKeyRFLKXXLZEAIUFS-UHFFFAOYSA-N
XLogP5.81
TPSA126.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.73
LogP ≤ 55.81
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-(thiophen-2-ylsulfonylamino)ethyl]amino]benzenecarboximidamide
CID 54374394
4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-(naphthalen-1-ylsulfonylamino)ethyl]amino]benzenecarboximidamide
CID 54348369
4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-(2-phenylethylsulfonylamino)ethyl]amino]benzenecarboximidamide
CID 150732564
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
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
(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
(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride
CID 70280999

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]amino]benzenecarboximidamide?
The IUPAC name of 4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]amino]benzenecarboximidamide (CID 54263971) is 4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]amino]benzenecarboximidamide.
What is the SMILES notation for 4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]amino]benzenecarboximidamide?
The canonical SMILES for 4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NC(CNS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc(OCc3ccccc3)c(OC)c2)cc1.
What is the InChIKey of 4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]amino]benzenecarboximidamide?
The InChIKey is RFLKXXLZEAIUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O4S/c1-22(2)24-11-16-28(17-12-24)41(37,38)35-20-29(36-27-14-9-25(10-15-27)32(33)34)26-13-18-30(31(19-26)39-3)40-21-23-7-5-4-6-8-23/h4-19,22,29,35-36H,20-21H2,1-3H3,(H3,33,34).
What are the key properties of 4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]amino]benzenecarboximidamide?
4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]amino]benzenecarboximidamide has a molecular weight of 572.73 g/mol, XLogP of 5.81, 13 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-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]amino]benzenecarboximidamide is sourced from PubChem (CID 54263971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).