2-phenylethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate

C25H28N2O5S — CID 66628354

IUPAC2-phenylethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
SMILESCCCCNc1cc(C(=O)OCCc2ccccc2)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C25H28N2O5S/c1-2-3-15-27-22-17-20(25(28)31-16-14-19-10-6-4-7-11-19)18-23(33(26,29)30)24(22)32-21-12-8-5-9-13-21/h4-13,17-18,27H,2-3,14-16H2,1H3,(H2,26,29,30)
InChIKeyIGDMMGOZSQZJNI-UHFFFAOYSA-N
MW468.58 g/mol
LogP4.74
Rot. Bonds11

About 2-phenylethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate

2-phenylethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate (PubChem CID 66628354) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is 2-phenylethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Name2-phenylethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
PubChem CID66628354
Molecular FormulaC25H28N2O5S
Molecular Weight468.58 g/mol
Exact Mass468.17
IUPAC Name2-phenylethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
SMILESCCCCNc1cc(C(=O)OCCc2ccccc2)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C25H28N2O5S/c1-2-3-15-27-22-17-20(25(28)31-16-14-19-10-6-4-7-11-19)18-23(33(26,29)30)24(22)32-21-12-8-5-9-13-21/h4-13,17-18,27H,2-3,14-16H2,1H3,(H2,26,29,30)
InChIKeyIGDMMGOZSQZJNI-UHFFFAOYSA-N
XLogP4.74
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-phenylethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 16657174
(2-amino-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155796055
acetyloxymethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 151975875
CID 131864336
CID 131864336
(2-ethoxy-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155796014
trimethylsilyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 91697068
3-(butylamino)-5-(2,2-dimethylpropanoyl)-2-phenoxybenzenesulfonamide
CID 157245988
3-(butylamino)-N-ethyl-4-phenoxy-5-sulfamoylbenzamide
CID 46853783
3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;1-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 158690577
(1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155795919
O-amino 3-(butylamino)-4-phenoxy-5-sulfamoylbenzenecarbothioate
CID 163692324
benzyl 3-(butoxymethylsulfamoyl)-5-(butylamino)-4-phenoxybenzoate
CID 21499022

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?
The IUPAC name of 2-phenylethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate (CID 66628354) is 2-phenylethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate.
What is the SMILES notation for 2-phenylethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?
The canonical SMILES for 2-phenylethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate is CCCCNc1cc(C(=O)OCCc2ccccc2)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of 2-phenylethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?
The InChIKey is IGDMMGOZSQZJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5S/c1-2-3-15-27-22-17-20(25(28)31-16-14-19-10-6-4-7-11-19)18-23(33(26,29)30)24(22)32-21-12-8-5-9-13-21/h4-13,17-18,27H,2-3,14-16H2,1H3,(H2,26,29,30).
What are the key properties of 2-phenylethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?
2-phenylethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate has a molecular weight of 468.58 g/mol, XLogP of 4.74, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 66628354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).