[2-(aminomethyl)-4-(phenylsulfamoyl)phenyl] 4-(4-butanimidoylphenyl)butanoate

C27H31N3O4S — CID 174377577

IUPAC[2-(aminomethyl)-4-(phenylsulfamoyl)phenyl] 4-(4-butanimidoylphenyl)butanoate
SMILES[H]/N=C(\CCC)c1ccc(CCCC(=O)Oc2ccc(S(=O)(=O)Nc3ccccc3)cc2CN)cc1
InChIInChI=1S/C27H31N3O4S/c1-2-7-25(29)21-14-12-20(13-15-21)8-6-11-27(31)34-26-17-16-24(18-22(26)19-28)35(32,33)30-23-9-4-3-5-10-23/h3-5,9-10,12-18,29-30H,2,6-8,11,19,28H2,1H3/b29-25+
InChIKeyIEOUMGALOXUPIA-XLVZBRSZSA-N
MW493.63 g/mol
LogP5.04
Rot. Bonds12

About [2-(aminomethyl)-4-(phenylsulfamoyl)phenyl] 4-(4-butanimidoylphenyl)butanoate

[2-(aminomethyl)-4-(phenylsulfamoyl)phenyl] 4-(4-butanimidoylphenyl)butanoate (PubChem CID 174377577) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is [2-(aminomethyl)-4-(phenylsulfamoyl)phenyl] 4-(4-butanimidoylphenyl)butanoate.

Molecular Properties

Compound Name[2-(aminomethyl)-4-(phenylsulfamoyl)phenyl] 4-(4-butanimidoylphenyl)butanoate
PubChem CID174377577
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Name[2-(aminomethyl)-4-(phenylsulfamoyl)phenyl] 4-(4-butanimidoylphenyl)butanoate
SMILES[H]/N=C(\CCC)c1ccc(CCCC(=O)Oc2ccc(S(=O)(=O)Nc3ccccc3)cc2CN)cc1
InChIInChI=1S/C27H31N3O4S/c1-2-7-25(29)21-14-12-20(13-15-21)8-6-11-27(31)34-26-17-16-24(18-22(26)19-28)35(32,33)30-23-9-4-3-5-10-23/h3-5,9-10,12-18,29-30H,2,6-8,11,19,28H2,1H3/b29-25+
InChIKeyIEOUMGALOXUPIA-XLVZBRSZSA-N
XLogP5.04
TPSA122.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

[2-(aminomethyl)-4-[(3,5-dimethoxyphenyl)methylsulfamoyl]phenyl] butanoate
CID 174376880
methyl 7-[3-(phenylsulfamoyl)phenyl]heptanoate
CID 134260908
ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]butanoate
CID 102487727
4-butanoyl-N-phenylbenzenesulfonamide
CID 82164605
(4-butanimidoylphenyl) 4-(4-morpholin-4-ylphenyl)butanoate
CID 174435960
4-(benzenesulfonamido)-N-(4-butylphenyl)benzamide
CID 2231369
4-(3-hydroxypropyl)-N-phenylbenzenesulfonamide
CID 39397991
[2-(aminomethyl)phenyl] pentanoate
CID 174757201
N-hydroxy-2-[4-(4-imino-4-phenylbutyl)phenyl]acetamide
CID 90053412
3-(aminomethyl)-N-(4-ethylphenyl)-4-methylbenzenesulfonamide
CID 107236787
N-[4-(benzenesulfonamidocarbamoyl)phenyl]-4-pentylbenzenesulfonamide
CID 10289140
N-(4-anilinophenyl)-4-hexylbenzenesulfonamide
CID 84552335

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4-(phenylsulfamoyl)phenyl] 4-(4-butanimidoylphenyl)butanoate?
The IUPAC name of [2-(aminomethyl)-4-(phenylsulfamoyl)phenyl] 4-(4-butanimidoylphenyl)butanoate (CID 174377577) is [2-(aminomethyl)-4-(phenylsulfamoyl)phenyl] 4-(4-butanimidoylphenyl)butanoate.
What is the SMILES notation for [2-(aminomethyl)-4-(phenylsulfamoyl)phenyl] 4-(4-butanimidoylphenyl)butanoate?
The canonical SMILES for [2-(aminomethyl)-4-(phenylsulfamoyl)phenyl] 4-(4-butanimidoylphenyl)butanoate is [H]/N=C(\CCC)c1ccc(CCCC(=O)Oc2ccc(S(=O)(=O)Nc3ccccc3)cc2CN)cc1.
What is the InChIKey of [2-(aminomethyl)-4-(phenylsulfamoyl)phenyl] 4-(4-butanimidoylphenyl)butanoate?
The InChIKey is IEOUMGALOXUPIA-XLVZBRSZSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-2-7-25(29)21-14-12-20(13-15-21)8-6-11-27(31)34-26-17-16-24(18-22(26)19-28)35(32,33)30-23-9-4-3-5-10-23/h3-5,9-10,12-18,29-30H,2,6-8,11,19,28H2,1H3/b29-25+.
What are the key properties of [2-(aminomethyl)-4-(phenylsulfamoyl)phenyl] 4-(4-butanimidoylphenyl)butanoate?
[2-(aminomethyl)-4-(phenylsulfamoyl)phenyl] 4-(4-butanimidoylphenyl)butanoate has a molecular weight of 493.63 g/mol, XLogP of 5.04, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-4-(phenylsulfamoyl)phenyl] 4-(4-butanimidoylphenyl)butanoate is sourced from PubChem (CID 174377577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).