(4-butanimidoylphenyl) 4-phenyl-4-[[2-(5H-tetrazol-5-yl)phenyl]sulfamoyl]butanoate

C27H28N6O4S — CID 174377371

IUPAC(4-butanimidoylphenyl) 4-phenyl-4-[[2-(5H-tetrazol-5-yl)phenyl]sulfamoyl]butanoate
SMILES[H]/N=C(\CCC)c1ccc(OC(=O)CCC(c2ccccc2)S(=O)(=O)Nc2ccccc2C2N=NN=N2)cc1
InChIInChI=1S/C27H28N6O4S/c1-2-8-23(28)19-13-15-21(16-14-19)37-26(34)18-17-25(20-9-4-3-5-10-20)38(35,36)31-24-12-7-6-11-22(24)27-29-32-33-30-27/h3-7,9-16,25,27-28,31H,2,8,17-18H2,1H3/b28-23+
InChIKeyZLEHXDDQIBBKAO-WEMUOSSPSA-N
MW532.63 g/mol
LogP6.55
Rot. Bonds12

About (4-butanimidoylphenyl) 4-phenyl-4-[[2-(5H-tetrazol-5-yl)phenyl]sulfamoyl]butanoate

(4-butanimidoylphenyl) 4-phenyl-4-[[2-(5H-tetrazol-5-yl)phenyl]sulfamoyl]butanoate (PubChem CID 174377371) has the molecular formula C27H28N6O4S and a molecular weight of 532.63 g/mol. Its IUPAC name is (4-butanimidoylphenyl) 4-phenyl-4-[[2-(5H-tetrazol-5-yl)phenyl]sulfamoyl]butanoate.

Molecular Properties

Compound Name(4-butanimidoylphenyl) 4-phenyl-4-[[2-(5H-tetrazol-5-yl)phenyl]sulfamoyl]butanoate
PubChem CID174377371
Molecular FormulaC27H28N6O4S
Molecular Weight532.63 g/mol
Exact Mass532.19
IUPAC Name(4-butanimidoylphenyl) 4-phenyl-4-[[2-(5H-tetrazol-5-yl)phenyl]sulfamoyl]butanoate
SMILES[H]/N=C(\CCC)c1ccc(OC(=O)CCC(c2ccccc2)S(=O)(=O)Nc2ccccc2C2N=NN=N2)cc1
InChIInChI=1S/C27H28N6O4S/c1-2-8-23(28)19-13-15-21(16-14-19)37-26(34)18-17-25(20-9-4-3-5-10-20)38(35,36)31-24-12-7-6-11-22(24)27-29-32-33-30-27/h3-7,9-16,25,27-28,31H,2,8,17-18H2,1H3/b28-23+
InChIKeyZLEHXDDQIBBKAO-WEMUOSSPSA-N
XLogP6.55
TPSA145.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.63
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(4-butanimidoylphenoxy)-4-oxo-1-phenylbutyl]sulfamoyl]-3-methylbutanoic acid
CID 174377854
(4-butanimidoylphenyl) 4-[benzyl(butylsulfonyl)amino]butanoate
CID 174377362
2-[[[4-(4-butanimidoylphenoxy)-4-oxobutyl]-sulfinoamino]methyl]-2-methylsulfanylpropanedioic acid
CID 174390217
phenyl butanoate
CID 20354
[2-(aminomethyl)-4-(phenylsulfamoyl)phenyl] 4-(4-butanimidoylphenyl)butanoate
CID 174377577
alumane;phenyl butanoate
CID 174579212
phenyl butanoate;zirconium
CID 175596905
[4-(3-hydroxy-1-phenylpropyl)phenyl] 4-methylpentanoate
CID 70213206
phenyl 4-[methyl(2-phenylethenyl)sulfamoyl]-4-phenylbutanoate
CID 174389021
phenyl butanoate;phenyl propanoate
CID 139490117
carbonochloridic acid;phenyl butanoate
CID 174739979
phenyl 4-hydroxyoctanoate
CID 174869154

Frequently Asked Questions

What is the IUPAC name of (4-butanimidoylphenyl) 4-phenyl-4-[[2-(5H-tetrazol-5-yl)phenyl]sulfamoyl]butanoate?
The IUPAC name of (4-butanimidoylphenyl) 4-phenyl-4-[[2-(5H-tetrazol-5-yl)phenyl]sulfamoyl]butanoate (CID 174377371) is (4-butanimidoylphenyl) 4-phenyl-4-[[2-(5H-tetrazol-5-yl)phenyl]sulfamoyl]butanoate.
What is the SMILES notation for (4-butanimidoylphenyl) 4-phenyl-4-[[2-(5H-tetrazol-5-yl)phenyl]sulfamoyl]butanoate?
The canonical SMILES for (4-butanimidoylphenyl) 4-phenyl-4-[[2-(5H-tetrazol-5-yl)phenyl]sulfamoyl]butanoate is [H]/N=C(\CCC)c1ccc(OC(=O)CCC(c2ccccc2)S(=O)(=O)Nc2ccccc2C2N=NN=N2)cc1.
What is the InChIKey of (4-butanimidoylphenyl) 4-phenyl-4-[[2-(5H-tetrazol-5-yl)phenyl]sulfamoyl]butanoate?
The InChIKey is ZLEHXDDQIBBKAO-WEMUOSSPSA-N. The full InChI is InChI=1S/C27H28N6O4S/c1-2-8-23(28)19-13-15-21(16-14-19)37-26(34)18-17-25(20-9-4-3-5-10-20)38(35,36)31-24-12-7-6-11-22(24)27-29-32-33-30-27/h3-7,9-16,25,27-28,31H,2,8,17-18H2,1H3/b28-23+.
What are the key properties of (4-butanimidoylphenyl) 4-phenyl-4-[[2-(5H-tetrazol-5-yl)phenyl]sulfamoyl]butanoate?
(4-butanimidoylphenyl) 4-phenyl-4-[[2-(5H-tetrazol-5-yl)phenyl]sulfamoyl]butanoate has a molecular weight of 532.63 g/mol, XLogP of 6.55, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butanimidoylphenyl) 4-phenyl-4-[[2-(5H-tetrazol-5-yl)phenyl]sulfamoyl]butanoate is sourced from PubChem (CID 174377371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).