methyl 2-[[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoate

C31H39N3O4S2 — CID 155530412

IUPACmethyl 2-[[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoate
SMILESCOC(=O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)N1CCN(Cc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C31H39N3O4S2/c1-31(2,3)26-12-10-25(11-13-26)23-33-17-19-34(20-18-33)40(36,37)32-29-15-14-27(22-28(29)30(35)38-4)39-21-16-24-8-6-5-7-9-24/h5-15,22,32H,16-21,23H2,1-4H3
InChIKeyUBIVPLFAVZGLGJ-UHFFFAOYSA-N
MW581.80 g/mol
LogP5.58
Rot. Bonds10

About methyl 2-[[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoate

methyl 2-[[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoate (PubChem CID 155530412) has the molecular formula C31H39N3O4S2 and a molecular weight of 581.80 g/mol. Its IUPAC name is methyl 2-[[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoate
PubChem CID155530412
Molecular FormulaC31H39N3O4S2
Molecular Weight581.80 g/mol
Exact Mass581.24
IUPAC Namemethyl 2-[[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoate
SMILESCOC(=O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)N1CCN(Cc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C31H39N3O4S2/c1-31(2,3)26-12-10-25(11-13-26)23-33-17-19-34(20-18-33)40(36,37)32-29-15-14-27(22-28(29)30(35)38-4)39-21-16-24-8-6-5-7-9-24/h5-15,22,32H,16-21,23H2,1-4H3
InChIKeyUBIVPLFAVZGLGJ-UHFFFAOYSA-N
XLogP5.58
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.80
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoate?
The IUPAC name of methyl 2-[[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoate (CID 155530412) is methyl 2-[[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoate.
What is the SMILES notation for methyl 2-[[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoate?
The canonical SMILES for methyl 2-[[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoate is COC(=O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)N1CCN(Cc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of methyl 2-[[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoate?
The InChIKey is UBIVPLFAVZGLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4S2/c1-31(2,3)26-12-10-25(11-13-26)23-33-17-19-34(20-18-33)40(36,37)32-29-15-14-27(22-28(29)30(35)38-4)39-21-16-24-8-6-5-7-9-24/h5-15,22,32H,16-21,23H2,1-4H3.
What are the key properties of methyl 2-[[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoate?
methyl 2-[[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoate has a molecular weight of 581.80 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonylamino]-5-(2-phenylethylsulfanyl)benzoate is sourced from PubChem (CID 155530412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).