2-[[amino-[[2-(4-hydroxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide

C25H27N5O5S — CID 123682197

IUPAC2-[[amino-[[2-(4-hydroxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide
SMILESN/C(=N\C(Cc1ccccc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1)NC(=O)Cc1ccc(O)cc1
InChIInChI=1S/C25H27N5O5S/c26-25(30-23(32)15-18-6-10-20(31)11-7-18)29-22(14-17-4-2-1-3-5-17)24(33)28-16-19-8-12-21(13-9-19)36(27,34)35/h1-13,22,31H,14-16H2,(H,28,33)(H2,27,34,35)(H3,26,29,30,32)
InChIKeyQXRJITPHSVQTHT-UHFFFAOYSA-N
MW509.59 g/mol
LogP0.94
Rot. Bonds9

About 2-[[amino-[[2-(4-hydroxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide

2-[[amino-[[2-(4-hydroxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide (PubChem CID 123682197) has the molecular formula C25H27N5O5S and a molecular weight of 509.59 g/mol. Its IUPAC name is 2-[[amino-[[2-(4-hydroxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide.

Molecular Properties

Compound Name2-[[amino-[[2-(4-hydroxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide
PubChem CID123682197
Molecular FormulaC25H27N5O5S
Molecular Weight509.59 g/mol
Exact Mass509.17
IUPAC Name2-[[amino-[[2-(4-hydroxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide
SMILESN/C(=N\C(Cc1ccccc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1)NC(=O)Cc1ccc(O)cc1
InChIInChI=1S/C25H27N5O5S/c26-25(30-23(32)15-18-6-10-20(31)11-7-18)29-22(14-17-4-2-1-3-5-17)24(33)28-16-19-8-12-21(13-9-19)36(27,34)35/h1-13,22,31H,14-16H2,(H,28,33)(H2,27,34,35)(H3,26,29,30,32)
InChIKeyQXRJITPHSVQTHT-UHFFFAOYSA-N
XLogP0.94
TPSA176.97 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 50.94
H-Bond Donors ≤ 55
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

(2R)-2-[[amino-[[2-(2-bromophenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenylpropanamide
CID 90285920
(2E)-3-(4-hydroxyphenyl)-2-phenylmethoxyimino-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 155540629
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 123326688
2-[[amino-[[2-(2,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 123654506
2-[[amino-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 175059688
N-[N'-[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamimidoyl]-2-methylpropanamide
CID 123205154
(2R)-2-[[amino-[[2-(4-sulfamoylphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide
CID 90285833
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[[4-(thiadiazol-4-yl)phenyl]methyl]propanamide
CID 123984961
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 175066565
(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 28561823
2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 43874784
(2R)-2-[[[[2-(1-adamantyl)acetyl]amino]-aminomethylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 90285332

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[[2-(4-hydroxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide?
The IUPAC name of 2-[[amino-[[2-(4-hydroxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide (CID 123682197) is 2-[[amino-[[2-(4-hydroxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide.
What is the SMILES notation for 2-[[amino-[[2-(4-hydroxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide?
The canonical SMILES for 2-[[amino-[[2-(4-hydroxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide is N/C(=N\C(Cc1ccccc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1)NC(=O)Cc1ccc(O)cc1.
What is the InChIKey of 2-[[amino-[[2-(4-hydroxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide?
The InChIKey is QXRJITPHSVQTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5S/c26-25(30-23(32)15-18-6-10-20(31)11-7-18)29-22(14-17-4-2-1-3-5-17)24(33)28-16-19-8-12-21(13-9-19)36(27,34)35/h1-13,22,31H,14-16H2,(H,28,33)(H2,27,34,35)(H3,26,29,30,32).
What are the key properties of 2-[[amino-[[2-(4-hydroxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide?
2-[[amino-[[2-(4-hydroxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide has a molecular weight of 509.59 g/mol, XLogP of 0.94, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-[[2-(4-hydroxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide is sourced from PubChem (CID 123682197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).