(4-butanimidoylphenyl) 4-[benzyl(butylsulfonyl)amino]butanoate

C25H34N2O4S — CID 174377362

IUPAC(4-butanimidoylphenyl) 4-[benzyl(butylsulfonyl)amino]butanoate
SMILES[H]/N=C(\CCC)c1ccc(OC(=O)CCCN(Cc2ccccc2)S(=O)(=O)CCCC)cc1
InChIInChI=1S/C25H34N2O4S/c1-3-5-19-32(29,30)27(20-21-11-7-6-8-12-21)18-9-13-25(28)31-23-16-14-22(15-17-23)24(26)10-4-2/h6-8,11-12,14-17,26H,3-5,9-10,13,18-20H2,1-2H3/b26-24+
InChIKeyJVYHFIPPHCLZFE-SHHOIMCASA-N
MW458.62 g/mol
LogP5.17
Rot. Bonds14

About (4-butanimidoylphenyl) 4-[benzyl(butylsulfonyl)amino]butanoate

(4-butanimidoylphenyl) 4-[benzyl(butylsulfonyl)amino]butanoate (PubChem CID 174377362) has the molecular formula C25H34N2O4S and a molecular weight of 458.62 g/mol. Its IUPAC name is (4-butanimidoylphenyl) 4-[benzyl(butylsulfonyl)amino]butanoate.

Molecular Properties

Compound Name(4-butanimidoylphenyl) 4-[benzyl(butylsulfonyl)amino]butanoate
PubChem CID174377362
Molecular FormulaC25H34N2O4S
Molecular Weight458.62 g/mol
Exact Mass458.22
IUPAC Name(4-butanimidoylphenyl) 4-[benzyl(butylsulfonyl)amino]butanoate
SMILES[H]/N=C(\CCC)c1ccc(OC(=O)CCCN(Cc2ccccc2)S(=O)(=O)CCCC)cc1
InChIInChI=1S/C25H34N2O4S/c1-3-5-19-32(29,30)27(20-21-11-7-6-8-12-21)18-9-13-25(28)31-23-16-14-22(15-17-23)24(26)10-4-2/h6-8,11-12,14-17,26H,3-5,9-10,13,18-20H2,1-2H3/b26-24+
InChIKeyJVYHFIPPHCLZFE-SHHOIMCASA-N
XLogP5.17
TPSA87.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.62
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[benzyl(propyl)sulfamoyl]butanoic acid
CID 43173076
2-[[[4-(4-butanimidoylphenoxy)-4-oxobutyl]-sulfinoamino]methyl]-2-methylsulfanylpropanedioic acid
CID 174390217
[4-[2-(dibenzylamino)acetyl]phenyl] pentanoate
CID 140806629
3-[benzyl(propyl)sulfamoyl]propanoic acid
CID 43362028
methyl 3-[3-aminopropyl(benzyl)sulfamoyl]propanoate
CID 107366691
benzyl 4-tridecanoyloxybenzoate
CID 22002898
(4-butanimidoylphenyl) 4-(4-morpholin-4-ylphenyl)butanoate
CID 174435960
4-[[4-(4-butanimidoylphenoxy)-4-oxo-1-phenylbutyl]sulfamoyl]-3-methylbutanoic acid
CID 174377854
4-pentanoyloxybenzoic acid
CID 22756882
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784

Frequently Asked Questions

What is the IUPAC name of (4-butanimidoylphenyl) 4-[benzyl(butylsulfonyl)amino]butanoate?
The IUPAC name of (4-butanimidoylphenyl) 4-[benzyl(butylsulfonyl)amino]butanoate (CID 174377362) is (4-butanimidoylphenyl) 4-[benzyl(butylsulfonyl)amino]butanoate.
What is the SMILES notation for (4-butanimidoylphenyl) 4-[benzyl(butylsulfonyl)amino]butanoate?
The canonical SMILES for (4-butanimidoylphenyl) 4-[benzyl(butylsulfonyl)amino]butanoate is [H]/N=C(\CCC)c1ccc(OC(=O)CCCN(Cc2ccccc2)S(=O)(=O)CCCC)cc1.
What is the InChIKey of (4-butanimidoylphenyl) 4-[benzyl(butylsulfonyl)amino]butanoate?
The InChIKey is JVYHFIPPHCLZFE-SHHOIMCASA-N. The full InChI is InChI=1S/C25H34N2O4S/c1-3-5-19-32(29,30)27(20-21-11-7-6-8-12-21)18-9-13-25(28)31-23-16-14-22(15-17-23)24(26)10-4-2/h6-8,11-12,14-17,26H,3-5,9-10,13,18-20H2,1-2H3/b26-24+.
What are the key properties of (4-butanimidoylphenyl) 4-[benzyl(butylsulfonyl)amino]butanoate?
(4-butanimidoylphenyl) 4-[benzyl(butylsulfonyl)amino]butanoate has a molecular weight of 458.62 g/mol, XLogP of 5.17, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butanimidoylphenyl) 4-[benzyl(butylsulfonyl)amino]butanoate is sourced from PubChem (CID 174377362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).