methyl 4-[4-[1-(benzenesulfonamido)-2-phenylethyl]phenyl]butanoate

C25H27NO4S — CID 23353880

IUPACmethyl 4-[4-[1-(benzenesulfonamido)-2-phenylethyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H27NO4S/c1-30-25(27)14-8-11-20-15-17-22(18-16-20)24(19-21-9-4-2-5-10-21)26-31(28,29)23-12-6-3-7-13-23/h2-7,9-10,12-13,15-18,24,26H,8,11,14,19H2,1H3
InChIKeyNQHHRGXESSUUMS-UHFFFAOYSA-N
MW437.56 g/mol
LogP4.44
Rot. Bonds10

About methyl 4-[4-[1-(benzenesulfonamido)-2-phenylethyl]phenyl]butanoate

methyl 4-[4-[1-(benzenesulfonamido)-2-phenylethyl]phenyl]butanoate (PubChem CID 23353880) has the molecular formula C25H27NO4S and a molecular weight of 437.56 g/mol. Its IUPAC name is methyl 4-[4-[1-(benzenesulfonamido)-2-phenylethyl]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[1-(benzenesulfonamido)-2-phenylethyl]phenyl]butanoate
PubChem CID23353880
Molecular FormulaC25H27NO4S
Molecular Weight437.56 g/mol
Exact Mass437.17
IUPAC Namemethyl 4-[4-[1-(benzenesulfonamido)-2-phenylethyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H27NO4S/c1-30-25(27)14-8-11-20-15-17-22(18-16-20)24(19-21-9-4-2-5-10-21)26-31(28,29)23-12-6-3-7-13-23/h2-7,9-10,12-13,15-18,24,26H,8,11,14,19H2,1H3
InChIKeyNQHHRGXESSUUMS-UHFFFAOYSA-N
XLogP4.44
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-2-phenylethyl]phenyl]butanoate
CID 23353743
methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-3-(4-fluorophenyl)propyl]phenyl]butanoate
CID 23353815
methyl 4-[4-[1-[(4-bromophenyl)sulfonylamino]heptyl]phenyl]butanoate
CID 23353836
methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-fluorohexyl]phenyl]butanoate
CID 67579791
methyl 4-[4-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate
CID 67579712
methyl 4-[4-[(R)-amino(phenyl)methyl]phenyl]butanoate
CID 10589054
methyl 5-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-methylhexyl]phenyl]pentanoate
CID 23353761
methyl 7-[(4-methylphenyl)sulfonylamino]-7-phenylheptanoate
CID 139616765
methyl 9-[(4-fluorophenyl)sulfonylamino]-9-phenylnonanoate
CID 139616966
methyl 9-[(4-methoxyphenyl)sulfonylamino]-9-phenylnonanoate
CID 139616851
methyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]-5-cyclohexylpentyl]phenyl]butanoate
CID 10602029
4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-phenylhexyl]phenyl]butanoic acid
CID 23353783

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[1-(benzenesulfonamido)-2-phenylethyl]phenyl]butanoate?
The IUPAC name of methyl 4-[4-[1-(benzenesulfonamido)-2-phenylethyl]phenyl]butanoate (CID 23353880) is methyl 4-[4-[1-(benzenesulfonamido)-2-phenylethyl]phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-[1-(benzenesulfonamido)-2-phenylethyl]phenyl]butanoate?
The canonical SMILES for methyl 4-[4-[1-(benzenesulfonamido)-2-phenylethyl]phenyl]butanoate is COC(=O)CCCc1ccc(C(Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[4-[1-(benzenesulfonamido)-2-phenylethyl]phenyl]butanoate?
The InChIKey is NQHHRGXESSUUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4S/c1-30-25(27)14-8-11-20-15-17-22(18-16-20)24(19-21-9-4-2-5-10-21)26-31(28,29)23-12-6-3-7-13-23/h2-7,9-10,12-13,15-18,24,26H,8,11,14,19H2,1H3.
What are the key properties of methyl 4-[4-[1-(benzenesulfonamido)-2-phenylethyl]phenyl]butanoate?
methyl 4-[4-[1-(benzenesulfonamido)-2-phenylethyl]phenyl]butanoate has a molecular weight of 437.56 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[1-(benzenesulfonamido)-2-phenylethyl]phenyl]butanoate is sourced from PubChem (CID 23353880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).