methyl 5-(2-phenylethylsulfanyl)-2-[(4-phenylpiperazin-1-yl)sulfonylamino]benzoate

C26H29N3O4S2 — CID 122623102

IUPACmethyl 5-(2-phenylethylsulfanyl)-2-[(4-phenylpiperazin-1-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H29N3O4S2/c1-33-26(30)24-20-23(34-19-14-21-8-4-2-5-9-21)12-13-25(24)27-35(31,32)29-17-15-28(16-18-29)22-10-6-3-7-11-22/h2-13,20,27H,14-19H2,1H3
InChIKeyQTHYDTIRVJYTFG-UHFFFAOYSA-N
MW511.67 g/mol
LogP4.29
Rot. Bonds9

About methyl 5-(2-phenylethylsulfanyl)-2-[(4-phenylpiperazin-1-yl)sulfonylamino]benzoate

methyl 5-(2-phenylethylsulfanyl)-2-[(4-phenylpiperazin-1-yl)sulfonylamino]benzoate (PubChem CID 122623102) has the molecular formula C26H29N3O4S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is methyl 5-(2-phenylethylsulfanyl)-2-[(4-phenylpiperazin-1-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-(2-phenylethylsulfanyl)-2-[(4-phenylpiperazin-1-yl)sulfonylamino]benzoate
PubChem CID122623102
Molecular FormulaC26H29N3O4S2
Molecular Weight511.67 g/mol
Exact Mass511.16
IUPAC Namemethyl 5-(2-phenylethylsulfanyl)-2-[(4-phenylpiperazin-1-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H29N3O4S2/c1-33-26(30)24-20-23(34-19-14-21-8-4-2-5-9-21)12-13-25(24)27-35(31,32)29-17-15-28(16-18-29)22-10-6-3-7-11-22/h2-13,20,27H,14-19H2,1H3
InChIKeyQTHYDTIRVJYTFG-UHFFFAOYSA-N
XLogP4.29
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.67
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-(2-phenylethylsulfanyl)-2-[(4-phenylpiperazin-1-yl)sulfonylamino]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-phenylethylsulfanyl)-2-[(4-phenylpiperazin-1-yl)sulfonylamino]benzoate?
The IUPAC name of methyl 5-(2-phenylethylsulfanyl)-2-[(4-phenylpiperazin-1-yl)sulfonylamino]benzoate (CID 122623102) is methyl 5-(2-phenylethylsulfanyl)-2-[(4-phenylpiperazin-1-yl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 5-(2-phenylethylsulfanyl)-2-[(4-phenylpiperazin-1-yl)sulfonylamino]benzoate?
The canonical SMILES for methyl 5-(2-phenylethylsulfanyl)-2-[(4-phenylpiperazin-1-yl)sulfonylamino]benzoate is COC(=O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of methyl 5-(2-phenylethylsulfanyl)-2-[(4-phenylpiperazin-1-yl)sulfonylamino]benzoate?
The InChIKey is QTHYDTIRVJYTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S2/c1-33-26(30)24-20-23(34-19-14-21-8-4-2-5-9-21)12-13-25(24)27-35(31,32)29-17-15-28(16-18-29)22-10-6-3-7-11-22/h2-13,20,27H,14-19H2,1H3.
What are the key properties of methyl 5-(2-phenylethylsulfanyl)-2-[(4-phenylpiperazin-1-yl)sulfonylamino]benzoate?
methyl 5-(2-phenylethylsulfanyl)-2-[(4-phenylpiperazin-1-yl)sulfonylamino]benzoate has a molecular weight of 511.67 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-phenylethylsulfanyl)-2-[(4-phenylpiperazin-1-yl)sulfonylamino]benzoate is sourced from PubChem (CID 122623102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).