methyl 2-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethylsulfanyl]phenyl]acetate

C18H21NO5S2 — CID 10340660

IUPACmethyl 2-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethylsulfanyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(SCCNS(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C18H21NO5S2/c1-23-15-5-9-17(10-6-15)26(21,22)19-11-12-25-16-7-3-14(4-8-16)13-18(20)24-2/h3-10,19H,11-13H2,1-2H3
InChIKeyLEBSNTJQZJYULY-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.48
Rot. Bonds9

About methyl 2-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethylsulfanyl]phenyl]acetate

methyl 2-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethylsulfanyl]phenyl]acetate (PubChem CID 10340660) has the molecular formula C18H21NO5S2 and a molecular weight of 395.50 g/mol. Its IUPAC name is methyl 2-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethylsulfanyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethylsulfanyl]phenyl]acetate
PubChem CID10340660
Molecular FormulaC18H21NO5S2
Molecular Weight395.50 g/mol
Exact Mass395.09
IUPAC Namemethyl 2-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethylsulfanyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(SCCNS(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C18H21NO5S2/c1-23-15-5-9-17(10-6-15)26(21,22)19-11-12-25-16-7-3-14(4-8-16)13-18(20)24-2/h3-10,19H,11-13H2,1-2H3
InChIKeyLEBSNTJQZJYULY-UHFFFAOYSA-N
XLogP2.48
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dimethylphenyl)sulfanylethyl]-4-methoxybenzenesulfonamide
CID 31392089
methyl 2-[4-(3,3-dimethylbutylsulfamoyl)phenyl]acetate
CID 115625364
N-[2-[(4-ethylphenyl)sulfonylamino]ethyl]-2-(4-methoxyphenyl)acetamide
CID 108571060
N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
CID 2055080
4-methoxy-N-[3-[(4-methoxyphenyl)sulfonylamino]propyl]benzenesulfonamide
CID 2164945
methyl 2-[4-(2-cyclobutylethylsulfamoyl)phenyl]acetate
CID 115690444
2-[4-[2-[(4-fluorophenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid
CID 10249487
2-[4-[(3-methoxy-3-oxopropyl)sulfamoyl]phenyl]acetic acid
CID 43665896
N-[(4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 17192613
methyl 2-[4-(2-methylsulfanylpropylsulfamoyl)phenyl]acetate
CID 115756345
2-(4-butylphenyl)-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]acetamide
CID 33433831
4-acetyl-N-[2-(4-chlorophenyl)sulfanylethyl]benzenesulfonamide
CID 8801384

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethylsulfanyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethylsulfanyl]phenyl]acetate (CID 10340660) is methyl 2-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethylsulfanyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethylsulfanyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethylsulfanyl]phenyl]acetate is COC(=O)Cc1ccc(SCCNS(=O)(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of methyl 2-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethylsulfanyl]phenyl]acetate?
The InChIKey is LEBSNTJQZJYULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S2/c1-23-15-5-9-17(10-6-15)26(21,22)19-11-12-25-16-7-3-14(4-8-16)13-18(20)24-2/h3-10,19H,11-13H2,1-2H3.
What are the key properties of methyl 2-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethylsulfanyl]phenyl]acetate?
methyl 2-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethylsulfanyl]phenyl]acetate has a molecular weight of 395.50 g/mol, XLogP of 2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethylsulfanyl]phenyl]acetate is sourced from PubChem (CID 10340660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).