methyl 2-[3-[3-[3-(3-chlorophenyl)propyl-methylsulfonylamino]propyl]phenyl]acetate

C22H28ClNO4S — CID 54185984

IUPACmethyl 2-[3-[3-[3-(3-chlorophenyl)propyl-methylsulfonylamino]propyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(CCCN(CCCc2cccc(Cl)c2)S(C)(=O)=O)c1
InChIInChI=1S/C22H28ClNO4S/c1-28-22(25)17-20-9-3-7-18(15-20)10-5-13-24(29(2,26)27)14-6-11-19-8-4-12-21(23)16-19/h3-4,7-9,12,15-16H,5-6,10-11,13-14,17H2,1-2H3
InChIKeyPFDIWEAJCFAUNL-UHFFFAOYSA-N
MW437.99 g/mol
LogP3.88
Rot. Bonds11

About methyl 2-[3-[3-[3-(3-chlorophenyl)propyl-methylsulfonylamino]propyl]phenyl]acetate

methyl 2-[3-[3-[3-(3-chlorophenyl)propyl-methylsulfonylamino]propyl]phenyl]acetate (PubChem CID 54185984) has the molecular formula C22H28ClNO4S and a molecular weight of 437.99 g/mol. Its IUPAC name is methyl 2-[3-[3-[3-(3-chlorophenyl)propyl-methylsulfonylamino]propyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[3-[3-(3-chlorophenyl)propyl-methylsulfonylamino]propyl]phenyl]acetate
PubChem CID54185984
Molecular FormulaC22H28ClNO4S
Molecular Weight437.99 g/mol
Exact Mass437.14
IUPAC Namemethyl 2-[3-[3-[3-(3-chlorophenyl)propyl-methylsulfonylamino]propyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(CCCN(CCCc2cccc(Cl)c2)S(C)(=O)=O)c1
InChIInChI=1S/C22H28ClNO4S/c1-28-22(25)17-20-9-3-7-18(15-20)10-5-13-24(29(2,26)27)14-6-11-19-8-4-12-21(23)16-19/h3-4,7-9,12,15-16H,5-6,10-11,13-14,17H2,1-2H3
InChIKeyPFDIWEAJCFAUNL-UHFFFAOYSA-N
XLogP3.88
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.99
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[3-[3-(3-chlorophenyl)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylate
CID 70026592
N-[3-(3-chlorophenyl)propyl]-N-[3-(furan-2-yl)propyl]methanesulfonamide
CID 141000423
ethyl N-[2-[2-(3-chlorophenyl)ethyl-methylsulfonylamino]ethyl]carbamate
CID 113068392
N-[2-[2-(3-chlorophenyl)ethyl-methylsulfonylamino]ethyl]benzamide
CID 113068381
2-[2-(3-chlorophenyl)ethyl-methylsulfonylamino]-N-(2-methoxyethyl)acetamide
CID 113153556
N-[2-(3-chlorophenyl)ethyl]-2-[2-methoxyethyl(methylsulfonyl)amino]acetamide
CID 113149307
methyl 2-(3-propylphenyl)acetate
CID 89333992
N-tert-butyl-2-[2-(3-chlorophenyl)ethyl-methylsulfonylamino]acetamide
CID 113153579
2-[2-(3-chlorophenyl)ethyl-methylsulfonylamino]-N-(2-ethylphenyl)acetamide
CID 113153600
2-[2-(3-chlorophenyl)ethyl-methylsulfonylamino]-N-(2-phenylethyl)acetamide
CID 113153577
methyl 2-[3-[[methylsulfonyl-[(4-propan-2-yloxyphenyl)methyl]amino]methyl]phenyl]acetate
CID 57018824
3-[2-(3-chlorophenyl)ethyl-methylsulfonylamino]-N-(3-fluorophenyl)propanamide
CID 113141412

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[3-[3-(3-chlorophenyl)propyl-methylsulfonylamino]propyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[3-[3-(3-chlorophenyl)propyl-methylsulfonylamino]propyl]phenyl]acetate (CID 54185984) is methyl 2-[3-[3-[3-(3-chlorophenyl)propyl-methylsulfonylamino]propyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[3-[3-(3-chlorophenyl)propyl-methylsulfonylamino]propyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[3-[3-(3-chlorophenyl)propyl-methylsulfonylamino]propyl]phenyl]acetate is COC(=O)Cc1cccc(CCCN(CCCc2cccc(Cl)c2)S(C)(=O)=O)c1.
What is the InChIKey of methyl 2-[3-[3-[3-(3-chlorophenyl)propyl-methylsulfonylamino]propyl]phenyl]acetate?
The InChIKey is PFDIWEAJCFAUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNO4S/c1-28-22(25)17-20-9-3-7-18(15-20)10-5-13-24(29(2,26)27)14-6-11-19-8-4-12-21(23)16-19/h3-4,7-9,12,15-16H,5-6,10-11,13-14,17H2,1-2H3.
What are the key properties of methyl 2-[3-[3-[3-(3-chlorophenyl)propyl-methylsulfonylamino]propyl]phenyl]acetate?
methyl 2-[3-[3-[3-(3-chlorophenyl)propyl-methylsulfonylamino]propyl]phenyl]acetate has a molecular weight of 437.99 g/mol, XLogP of 3.88, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[3-[3-(3-chlorophenyl)propyl-methylsulfonylamino]propyl]phenyl]acetate is sourced from PubChem (CID 54185984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).