methyl 5-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2-(2-phenylethyl)pentanoate

C27H31NO4S — CID 67188356

IUPACmethyl 5-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2-(2-phenylethyl)pentanoate
SMILESCOC(=O)C(CCCc1cccc(NS(=O)(=O)c2ccc(C)cc2)c1)CCc1ccccc1
InChIInChI=1S/C27H31NO4S/c1-21-14-18-26(19-15-21)33(30,31)28-25-13-7-11-23(20-25)10-6-12-24(27(29)32-2)17-16-22-8-4-3-5-9-22/h3-5,7-9,11,13-15,18-20,24,28H,6,10,12,16-17H2,1-2H3
InChIKeyZFEDLPBRWPDTDH-UHFFFAOYSA-N
MW465.62 g/mol
LogP5.54
Rot. Bonds11

About methyl 5-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2-(2-phenylethyl)pentanoate

methyl 5-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2-(2-phenylethyl)pentanoate (PubChem CID 67188356) has the molecular formula C27H31NO4S and a molecular weight of 465.62 g/mol. Its IUPAC name is methyl 5-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2-(2-phenylethyl)pentanoate.

Molecular Properties

Compound Namemethyl 5-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2-(2-phenylethyl)pentanoate
PubChem CID67188356
Molecular FormulaC27H31NO4S
Molecular Weight465.62 g/mol
Exact Mass465.20
IUPAC Namemethyl 5-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2-(2-phenylethyl)pentanoate
SMILESCOC(=O)C(CCCc1cccc(NS(=O)(=O)c2ccc(C)cc2)c1)CCc1ccccc1
InChIInChI=1S/C27H31NO4S/c1-21-14-18-26(19-15-21)33(30,31)28-25-13-7-11-23(20-25)10-6-12-24(27(29)32-2)17-16-22-8-4-3-5-9-22/h3-5,7-9,11,13-15,18-20,24,28H,6,10,12,16-17H2,1-2H3
InChIKeyZFEDLPBRWPDTDH-UHFFFAOYSA-N
XLogP5.54
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.62
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2-(2-phenylethyl)pentanoate?
The IUPAC name of methyl 5-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2-(2-phenylethyl)pentanoate (CID 67188356) is methyl 5-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2-(2-phenylethyl)pentanoate.
What is the SMILES notation for methyl 5-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2-(2-phenylethyl)pentanoate?
The canonical SMILES for methyl 5-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2-(2-phenylethyl)pentanoate is COC(=O)C(CCCc1cccc(NS(=O)(=O)c2ccc(C)cc2)c1)CCc1ccccc1.
What is the InChIKey of methyl 5-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2-(2-phenylethyl)pentanoate?
The InChIKey is ZFEDLPBRWPDTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4S/c1-21-14-18-26(19-15-21)33(30,31)28-25-13-7-11-23(20-25)10-6-12-24(27(29)32-2)17-16-22-8-4-3-5-9-22/h3-5,7-9,11,13-15,18-20,24,28H,6,10,12,16-17H2,1-2H3.
What are the key properties of methyl 5-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2-(2-phenylethyl)pentanoate?
methyl 5-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2-(2-phenylethyl)pentanoate has a molecular weight of 465.62 g/mol, XLogP of 5.54, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2-(2-phenylethyl)pentanoate is sourced from PubChem (CID 67188356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).