4-(2-phenylethylcarbamoylamino)-N-[(4-sulfamoylphenyl)methyl]butanamide

C20H26N4O4S — CID 118724331

IUPAC4-(2-phenylethylcarbamoylamino)-N-[(4-sulfamoylphenyl)methyl]butanamide
SMILESNS(=O)(=O)c1ccc(CNC(=O)CCCNC(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C20H26N4O4S/c21-29(27,28)18-10-8-17(9-11-18)15-24-19(25)7-4-13-22-20(26)23-14-12-16-5-2-1-3-6-16/h1-3,5-6,8-11H,4,7,12-15H2,(H,24,25)(H2,21,27,28)(H2,22,23,26)
InChIKeyFTNXMXKINNNZSA-UHFFFAOYSA-N
MW418.52 g/mol
LogP1.27
Rot. Bonds10

About 4-(2-phenylethylcarbamoylamino)-N-[(4-sulfamoylphenyl)methyl]butanamide

4-(2-phenylethylcarbamoylamino)-N-[(4-sulfamoylphenyl)methyl]butanamide (PubChem CID 118724331) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is 4-(2-phenylethylcarbamoylamino)-N-[(4-sulfamoylphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-(2-phenylethylcarbamoylamino)-N-[(4-sulfamoylphenyl)methyl]butanamide
PubChem CID118724331
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC Name4-(2-phenylethylcarbamoylamino)-N-[(4-sulfamoylphenyl)methyl]butanamide
SMILESNS(=O)(=O)c1ccc(CNC(=O)CCCNC(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C20H26N4O4S/c21-29(27,28)18-10-8-17(9-11-18)15-24-19(25)7-4-13-22-20(26)23-14-12-16-5-2-1-3-6-16/h1-3,5-6,8-11H,4,7,12-15H2,(H,24,25)(H2,21,27,28)(H2,22,23,26)
InChIKeyFTNXMXKINNNZSA-UHFFFAOYSA-N
XLogP1.27
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethylcarbamoylamino)-N-[(4-sulfamoylphenyl)methyl]butanamide?
The IUPAC name of 4-(2-phenylethylcarbamoylamino)-N-[(4-sulfamoylphenyl)methyl]butanamide (CID 118724331) is 4-(2-phenylethylcarbamoylamino)-N-[(4-sulfamoylphenyl)methyl]butanamide.
What is the SMILES notation for 4-(2-phenylethylcarbamoylamino)-N-[(4-sulfamoylphenyl)methyl]butanamide?
The canonical SMILES for 4-(2-phenylethylcarbamoylamino)-N-[(4-sulfamoylphenyl)methyl]butanamide is NS(=O)(=O)c1ccc(CNC(=O)CCCNC(=O)NCCc2ccccc2)cc1.
What is the InChIKey of 4-(2-phenylethylcarbamoylamino)-N-[(4-sulfamoylphenyl)methyl]butanamide?
The InChIKey is FTNXMXKINNNZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c21-29(27,28)18-10-8-17(9-11-18)15-24-19(25)7-4-13-22-20(26)23-14-12-16-5-2-1-3-6-16/h1-3,5-6,8-11H,4,7,12-15H2,(H,24,25)(H2,21,27,28)(H2,22,23,26).
What are the key properties of 4-(2-phenylethylcarbamoylamino)-N-[(4-sulfamoylphenyl)methyl]butanamide?
4-(2-phenylethylcarbamoylamino)-N-[(4-sulfamoylphenyl)methyl]butanamide has a molecular weight of 418.52 g/mol, XLogP of 1.27, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethylcarbamoylamino)-N-[(4-sulfamoylphenyl)methyl]butanamide is sourced from PubChem (CID 118724331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).