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

C33H32N4O4S — CID 54348369

IUPAC4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-(naphthalen-1-ylsulfonylamino)ethyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC(CNS(=O)(=O)c2cccc3ccccc23)c2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C33H32N4O4S/c1-40-31-20-26(16-19-30(31)41-22-23-8-3-2-4-9-23)29(37-27-17-14-25(15-18-27)33(34)35)21-36-42(38,39)32-13-7-11-24-10-5-6-12-28(24)32/h2-20,29,36-37H,21-22H2,1H3,(H3,34,35)
InChIKeyUDXDWHGPLOADHU-UHFFFAOYSA-N
MW580.71 g/mol
LogP5.84
Rot. Bonds12

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

4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-(naphthalen-1-ylsulfonylamino)ethyl]amino]benzenecarboximidamide (PubChem CID 54348369) has the molecular formula C33H32N4O4S and a molecular weight of 580.71 g/mol. Its IUPAC name is 4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-(naphthalen-1-ylsulfonylamino)ethyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-(naphthalen-1-ylsulfonylamino)ethyl]amino]benzenecarboximidamide
PubChem CID54348369
Molecular FormulaC33H32N4O4S
Molecular Weight580.71 g/mol
Exact Mass580.21
IUPAC Name4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-(naphthalen-1-ylsulfonylamino)ethyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC(CNS(=O)(=O)c2cccc3ccccc23)c2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C33H32N4O4S/c1-40-31-20-26(16-19-30(31)41-22-23-8-3-2-4-9-23)29(37-27-17-14-25(15-18-27)33(34)35)21-36-42(38,39)32-13-7-11-24-10-5-6-12-28(24)32/h2-20,29,36-37H,21-22H2,1H3,(H3,34,35)
InChIKeyUDXDWHGPLOADHU-UHFFFAOYSA-N
XLogP5.84
TPSA126.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.71
LogP ≤ 55.84
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-(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;(2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide
CID 70282492
4-[N-[2-[(2-bromophenyl)sulfonylamino]ethyl]-3-methoxy-4-phenylmethoxyanilino]benzenecarboximidamide
CID 22351301
acetic acid;(2S)-3-(4-aminophenyl)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]propanoic acid
CID 70280187
(2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 54471864
acetic acid;2-(4-carbamimidoylanilino)-N-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide
CID 70281097
(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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-(naphthalen-1-ylsulfonylamino)ethyl]amino]benzenecarboximidamide?
The IUPAC name of 4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-(naphthalen-1-ylsulfonylamino)ethyl]amino]benzenecarboximidamide (CID 54348369) is 4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-(naphthalen-1-ylsulfonylamino)ethyl]amino]benzenecarboximidamide.
What is the SMILES notation for 4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-(naphthalen-1-ylsulfonylamino)ethyl]amino]benzenecarboximidamide?
The canonical SMILES for 4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-(naphthalen-1-ylsulfonylamino)ethyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NC(CNS(=O)(=O)c2cccc3ccccc23)c2ccc(OCc3ccccc3)c(OC)c2)cc1.
What is the InChIKey of 4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-(naphthalen-1-ylsulfonylamino)ethyl]amino]benzenecarboximidamide?
The InChIKey is UDXDWHGPLOADHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O4S/c1-40-31-20-26(16-19-30(31)41-22-23-8-3-2-4-9-23)29(37-27-17-14-25(15-18-27)33(34)35)21-36-42(38,39)32-13-7-11-24-10-5-6-12-28(24)32/h2-20,29,36-37H,21-22H2,1H3,(H3,34,35).
What are the key properties of 4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-(naphthalen-1-ylsulfonylamino)ethyl]amino]benzenecarboximidamide?
4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-(naphthalen-1-ylsulfonylamino)ethyl]amino]benzenecarboximidamide has a molecular weight of 580.71 g/mol, XLogP of 5.84, 12 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-(naphthalen-1-ylsulfonylamino)ethyl]amino]benzenecarboximidamide is sourced from PubChem (CID 54348369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).