methyl 2-[4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]ethyl]phenyl]acetate;methyl 2-[4-[2-(methanesulfonamido)ethyl]phenyl]acetate

C35H48N2O8S2 — CID 157328859

IUPACmethyl 2-[4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]ethyl]phenyl]acetate;methyl 2-[4-[2-(methanesulfonamido)ethyl]phenyl]acetate
SMILESCCCCc1ccc(CN(CCc2ccc(CC(=O)OC)cc2)S(C)(=O)=O)cc1.COC(=O)Cc1ccc(CCNS(C)(=O)=O)cc1
InChIInChI=1S/C23H31NO4S.C12H17NO4S/c1-4-5-6-19-9-13-22(14-10-19)18-24(29(3,26)27)16-15-20-7-11-21(12-8-20)17-23(25)28-2;1-17-12(14)9-11-5-3-10(4-6-11)7-8-13-18(2,15)16/h7-14H,4-6,15-18H2,1-3H3;3-6,13H,7-9H2,1-2H3
InChIKeyBFAXFPKKKPLCPP-UHFFFAOYSA-N
MW688.91 g/mol
LogP4.24
Rot. Bonds17

About methyl 2-[4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]ethyl]phenyl]acetate;methyl 2-[4-[2-(methanesulfonamido)ethyl]phenyl]acetate

methyl 2-[4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]ethyl]phenyl]acetate;methyl 2-[4-[2-(methanesulfonamido)ethyl]phenyl]acetate (PubChem CID 157328859) has the molecular formula C35H48N2O8S2 and a molecular weight of 688.91 g/mol. Its IUPAC name is methyl 2-[4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]ethyl]phenyl]acetate;methyl 2-[4-[2-(methanesulfonamido)ethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]ethyl]phenyl]acetate;methyl 2-[4-[2-(methanesulfonamido)ethyl]phenyl]acetate
PubChem CID157328859
Molecular FormulaC35H48N2O8S2
Molecular Weight688.91 g/mol
Exact Mass688.29
IUPAC Namemethyl 2-[4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]ethyl]phenyl]acetate;methyl 2-[4-[2-(methanesulfonamido)ethyl]phenyl]acetate
SMILESCCCCc1ccc(CN(CCc2ccc(CC(=O)OC)cc2)S(C)(=O)=O)cc1.COC(=O)Cc1ccc(CCNS(C)(=O)=O)cc1
InChIInChI=1S/C23H31NO4S.C12H17NO4S/c1-4-5-6-19-9-13-22(14-10-19)18-24(29(3,26)27)16-15-20-7-11-21(12-8-20)17-23(25)28-2;1-17-12(14)9-11-5-3-10(4-6-11)7-8-13-18(2,15)16/h7-14H,4-6,15-18H2,1-3H3;3-6,13H,7-9H2,1-2H3
InChIKeyBFAXFPKKKPLCPP-UHFFFAOYSA-N
XLogP4.24
TPSA136.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.91
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]ethyl]phenyl]acetate;methyl 2-[4-[2-(methanesulfonamido)ethyl]phenyl]acetate with MolForge

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Related Compounds

methyl 2-[5-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]thiophen-2-yl]acetate
CID 54135951
methyl 2-(4-butylphenyl)acetate
CID 10442975
2-[2-[3-[(4-butylphenyl)methyl-methylsulfonylamino]propyl]phenyl]acetic acid
CID 22246796
N-[2-(4-propylphenyl)ethyl]methanesulfonamide
CID 110787811
N-[2-[(4-chlorophenyl)methyl-methylsulfonylamino]ethyl]methanesulfonamide
CID 113067090
N-[(4-butylphenyl)methyl]methanesulfonamide
CID 22246914
methyl 2-[3-[[(4-butylphenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]acetate
CID 54262180
methyl 2-[4-(diethylaminomethyl)phenyl]acetate
CID 125041894
N-butyl-3-[(4-chlorophenyl)methyl-methylsulfonylamino]propanamide
CID 113139467
N-[2-[(4-methylphenyl)methyl-methylsulfonylamino]ethyl]propanamide
CID 113066748
propyl 2-(4-butylphenyl)acetate
CID 112724824
2-(4-butylphenyl)-N-methoxyacetamide
CID 60701248

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]ethyl]phenyl]acetate;methyl 2-[4-[2-(methanesulfonamido)ethyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]ethyl]phenyl]acetate;methyl 2-[4-[2-(methanesulfonamido)ethyl]phenyl]acetate (CID 157328859) is methyl 2-[4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]ethyl]phenyl]acetate;methyl 2-[4-[2-(methanesulfonamido)ethyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]ethyl]phenyl]acetate;methyl 2-[4-[2-(methanesulfonamido)ethyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]ethyl]phenyl]acetate;methyl 2-[4-[2-(methanesulfonamido)ethyl]phenyl]acetate is CCCCc1ccc(CN(CCc2ccc(CC(=O)OC)cc2)S(C)(=O)=O)cc1.COC(=O)Cc1ccc(CCNS(C)(=O)=O)cc1.
What is the InChIKey of methyl 2-[4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]ethyl]phenyl]acetate;methyl 2-[4-[2-(methanesulfonamido)ethyl]phenyl]acetate?
The InChIKey is BFAXFPKKKPLCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4S.C12H17NO4S/c1-4-5-6-19-9-13-22(14-10-19)18-24(29(3,26)27)16-15-20-7-11-21(12-8-20)17-23(25)28-2;1-17-12(14)9-11-5-3-10(4-6-11)7-8-13-18(2,15)16/h7-14H,4-6,15-18H2,1-3H3;3-6,13H,7-9H2,1-2H3.
What are the key properties of methyl 2-[4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]ethyl]phenyl]acetate;methyl 2-[4-[2-(methanesulfonamido)ethyl]phenyl]acetate?
methyl 2-[4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]ethyl]phenyl]acetate;methyl 2-[4-[2-(methanesulfonamido)ethyl]phenyl]acetate has a molecular weight of 688.91 g/mol, XLogP of 4.24, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]ethyl]phenyl]acetate;methyl 2-[4-[2-(methanesulfonamido)ethyl]phenyl]acetate is sourced from PubChem (CID 157328859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).