3-(4-chlorophenyl)-2-[[4-iodo-2-(quinoxalin-5-ylsulfonylamino)benzoyl]amino]propanoic acid

C24H18ClIN4O5S — CID 58999898

IUPAC3-(4-chlorophenyl)-2-[[4-iodo-2-(quinoxalin-5-ylsulfonylamino)benzoyl]amino]propanoic acid
SMILESO=C(NC(Cc1ccc(Cl)cc1)C(=O)O)c1ccc(I)cc1NS(=O)(=O)c1cccc2nccnc12
InChIInChI=1S/C24H18ClIN4O5S/c25-15-6-4-14(5-7-15)12-20(24(32)33)29-23(31)17-9-8-16(26)13-19(17)30-36(34,35)21-3-1-2-18-22(21)28-11-10-27-18/h1-11,13,20,30H,12H2,(H,29,31)(H,32,33)
InChIKeyQXWMXHMAWCOOGN-UHFFFAOYSA-N
MW636.86 g/mol
LogP4.11
Rot. Bonds8

About 3-(4-chlorophenyl)-2-[[4-iodo-2-(quinoxalin-5-ylsulfonylamino)benzoyl]amino]propanoic acid

3-(4-chlorophenyl)-2-[[4-iodo-2-(quinoxalin-5-ylsulfonylamino)benzoyl]amino]propanoic acid (PubChem CID 58999898) has the molecular formula C24H18ClIN4O5S and a molecular weight of 636.86 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[[4-iodo-2-(quinoxalin-5-ylsulfonylamino)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[[4-iodo-2-(quinoxalin-5-ylsulfonylamino)benzoyl]amino]propanoic acid
PubChem CID58999898
Molecular FormulaC24H18ClIN4O5S
Molecular Weight636.86 g/mol
Exact Mass635.97
IUPAC Name3-(4-chlorophenyl)-2-[[4-iodo-2-(quinoxalin-5-ylsulfonylamino)benzoyl]amino]propanoic acid
SMILESO=C(NC(Cc1ccc(Cl)cc1)C(=O)O)c1ccc(I)cc1NS(=O)(=O)c1cccc2nccnc12
InChIInChI=1S/C24H18ClIN4O5S/c25-15-6-4-14(5-7-15)12-20(24(32)33)29-23(31)17-9-8-16(26)13-19(17)30-36(34,35)21-3-1-2-18-22(21)28-11-10-27-18/h1-11,13,20,30H,12H2,(H,29,31)(H,32,33)
InChIKeyQXWMXHMAWCOOGN-UHFFFAOYSA-N
XLogP4.11
TPSA138.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.86
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2,4-dichlorophenyl)ethyl]-4-iodo-2-(quinoxalin-5-ylsulfonylamino)benzamide
CID 67199570
(2S)-2-[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzoyl]amino]-3-(3-bromo-4-chlorophenyl)propanoic acid
CID 11693350
(2S)-3-(3-cyanophenyl)-2-[[4-(iodomethyl)-2-(quinoxalin-5-ylsulfonylamino)benzoyl]amino]propanoic acid
CID 89318237
N-[2-(2,4-dichlorophenyl)ethyl]-4-iodo-2-(quinoxalin-5-ylsulfonylamino)benzamide
CID 69435405
4-bromo-N-[1-(4-chlorophenyl)ethyl]-2-(quinoxalin-5-ylsulfonylamino)benzamide
CID 11192016
4-chloro-2-(quinoxalin-5-ylsulfonylamino)benzamide
CID 141141160
N-[1-(4-chlorophenyl)ethyl]-2-(quinoxalin-5-ylsulfonylamino)benzamide
CID 67013162
N-[2-(azepane-1-carbonyl)-5-iodophenyl]quinoxaline-5-sulfonamide
CID 11444027
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-4-fluoro-2-(quinoxalin-5-ylsulfonylamino)benzamide
CID 11318350
(2R)-2-[[4-chloro-2-[(2,6-difluorophenyl)sulfonylamino]benzoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
CID 58999922
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R)-1-(4-chlorophenyl)-1-hydroxypropan-2-yl]-4-iodobenzamide
CID 11549073
4-bromo-N-[1-(2,4-difluorophenyl)-2-fluoroethyl]-2-(quinoxalin-5-ylsulfonylamino)benzamide
CID 11180556

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[[4-iodo-2-(quinoxalin-5-ylsulfonylamino)benzoyl]amino]propanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-2-[[4-iodo-2-(quinoxalin-5-ylsulfonylamino)benzoyl]amino]propanoic acid (CID 58999898) is 3-(4-chlorophenyl)-2-[[4-iodo-2-(quinoxalin-5-ylsulfonylamino)benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[[4-iodo-2-(quinoxalin-5-ylsulfonylamino)benzoyl]amino]propanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-2-[[4-iodo-2-(quinoxalin-5-ylsulfonylamino)benzoyl]amino]propanoic acid is O=C(NC(Cc1ccc(Cl)cc1)C(=O)O)c1ccc(I)cc1NS(=O)(=O)c1cccc2nccnc12.
What is the InChIKey of 3-(4-chlorophenyl)-2-[[4-iodo-2-(quinoxalin-5-ylsulfonylamino)benzoyl]amino]propanoic acid?
The InChIKey is QXWMXHMAWCOOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClIN4O5S/c25-15-6-4-14(5-7-15)12-20(24(32)33)29-23(31)17-9-8-16(26)13-19(17)30-36(34,35)21-3-1-2-18-22(21)28-11-10-27-18/h1-11,13,20,30H,12H2,(H,29,31)(H,32,33).
What are the key properties of 3-(4-chlorophenyl)-2-[[4-iodo-2-(quinoxalin-5-ylsulfonylamino)benzoyl]amino]propanoic acid?
3-(4-chlorophenyl)-2-[[4-iodo-2-(quinoxalin-5-ylsulfonylamino)benzoyl]amino]propanoic acid has a molecular weight of 636.86 g/mol, XLogP of 4.11, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[[4-iodo-2-(quinoxalin-5-ylsulfonylamino)benzoyl]amino]propanoic acid is sourced from PubChem (CID 58999898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).