ethyl 4-[[3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]butanoate

C24H29N5O5S — CID 174592924

IUPACethyl 4-[[3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)C(C(C)c1ccccc1)n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIInChI=1S/C24H29N5O5S/c1-3-34-22(30)10-7-15-26-24(31)23(17(2)18-8-5-4-6-9-18)29-16-21(27-28-29)19-11-13-20(14-12-19)35(25,32)33/h4-6,8-9,11-14,16-17,23H,3,7,10,15H2,1-2H3,(H,26,31)(H2,25,32,33)
InChIKeyRAZFUQCYBYJMSA-UHFFFAOYSA-N
MW499.59 g/mol
LogP2.40
Rot. Bonds11

About ethyl 4-[[3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]butanoate

ethyl 4-[[3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]butanoate (PubChem CID 174592924) has the molecular formula C24H29N5O5S and a molecular weight of 499.59 g/mol. Its IUPAC name is ethyl 4-[[3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]butanoate
PubChem CID174592924
Molecular FormulaC24H29N5O5S
Molecular Weight499.59 g/mol
Exact Mass499.19
IUPAC Nameethyl 4-[[3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)C(C(C)c1ccccc1)n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIInChI=1S/C24H29N5O5S/c1-3-34-22(30)10-7-15-26-24(31)23(17(2)18-8-5-4-6-9-18)29-16-21(27-28-29)19-11-13-20(14-12-19)35(25,32)33/h4-6,8-9,11-14,16-17,23H,3,7,10,15H2,1-2H3,(H,26,31)(H2,25,32,33)
InChIKeyRAZFUQCYBYJMSA-UHFFFAOYSA-N
XLogP2.40
TPSA146.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-methyl-N-[2-(2-propoxyethoxy)ethyl]-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
CID 126549640
methyl 3-[[(2S)-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanoyl]amino]propanoate
CID 174607670
N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
CID 68763581
tert-butyl N-[2-[2-[2-[[3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 123538130
ethyl 4-(2-phenylpentanoylamino)butanoate
CID 78785454
2-fluoroethyl-dimethyl-[[5-[[[3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]methyl]furan-2-yl]methyl]azanium bromide
CID 57479990
(2S)-N-[(1-methylbenzimidazol-2-yl)methyl]-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanamide
CID 59552678
ethyl 4-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]butanoate
CID 111342173
2-[4-[4-[[bis(4-ethoxyphenyl)-phenylmethyl]sulfamoyl]phenyl]triazol-1-yl]-3-methylbutanoic acid
CID 68766600
N-[[1-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
CID 25177568
ethyl 4-[[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]butanoate
CID 16565565
N-[[1-[(2S)-3-methyl-1-oxo-1-(4-phenylanilino)butan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
CID 25177651

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]butanoate?
The IUPAC name of ethyl 4-[[3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]butanoate (CID 174592924) is ethyl 4-[[3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]butanoate is CCOC(=O)CCCNC(=O)C(C(C)c1ccccc1)n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1.
What is the InChIKey of ethyl 4-[[3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]butanoate?
The InChIKey is RAZFUQCYBYJMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O5S/c1-3-34-22(30)10-7-15-26-24(31)23(17(2)18-8-5-4-6-9-18)29-16-21(27-28-29)19-11-13-20(14-12-19)35(25,32)33/h4-6,8-9,11-14,16-17,23H,3,7,10,15H2,1-2H3,(H,26,31)(H2,25,32,33).
What are the key properties of ethyl 4-[[3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]butanoate?
ethyl 4-[[3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]butanoate has a molecular weight of 499.59 g/mol, XLogP of 2.40, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]butanoate is sourced from PubChem (CID 174592924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).