ethyl 5-[3-[3-(3,5-dichlorophenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylate;methane

C21H29Cl2NO5S2 — CID 159184767

IUPACethyl 5-[3-[3-(3,5-dichlorophenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylate;methane
SMILESC.CCOC(=O)c1ccc(CCCN(CCCOc2cc(Cl)cc(Cl)c2)S(C)(=O)=O)s1
InChIInChI=1S/C20H25Cl2NO5S2.CH4/c1-3-27-20(24)19-8-7-18(29-19)6-4-9-23(30(2,25)26)10-5-11-28-17-13-15(21)12-16(22)14-17;/h7-8,12-14H,3-6,9-11H2,1-2H3;1H4
InChIKeyKNIQFVNMOVYABJ-UHFFFAOYSA-N
MW510.51 g/mol
LogP5.53
Rot. Bonds12

About ethyl 5-[3-[3-(3,5-dichlorophenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylate;methane

ethyl 5-[3-[3-(3,5-dichlorophenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylate;methane (PubChem CID 159184767) has the molecular formula C21H29Cl2NO5S2 and a molecular weight of 510.51 g/mol. Its IUPAC name is ethyl 5-[3-[3-(3,5-dichlorophenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylate;methane.

Molecular Properties

Compound Nameethyl 5-[3-[3-(3,5-dichlorophenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylate;methane
PubChem CID159184767
Molecular FormulaC21H29Cl2NO5S2
Molecular Weight510.51 g/mol
Exact Mass509.09
IUPAC Nameethyl 5-[3-[3-(3,5-dichlorophenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylate;methane
SMILESC.CCOC(=O)c1ccc(CCCN(CCCOc2cc(Cl)cc(Cl)c2)S(C)(=O)=O)s1
InChIInChI=1S/C20H25Cl2NO5S2.CH4/c1-3-27-20(24)19-8-7-18(29-19)6-4-9-23(30(2,25)26)10-5-11-28-17-13-15(21)12-16(22)14-17;/h7-8,12-14H,3-6,9-11H2,1-2H3;1H4
InChIKeyKNIQFVNMOVYABJ-UHFFFAOYSA-N
XLogP5.53
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.51
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[2-(3,5-Dichlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
CID 10114961
2-[5-[[2-(3,5-Dichlorophenoxy)ethyl-methylsulfonylamino]methyl]thiophen-2-yl]acetic acid
CID 22246786
5-[3-[3-(3-Chloro-5-methoxyphenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
CID 22246873
5-[3-[2-(3-Chloro-5-methoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
CID 22246878
5-[3-[2-(3-Chlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
CID 22246887
5-[3-[3-(3,5-Dichlorophenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
CID 22246941
Methyl 5-[3-[2-(3-chlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylate
CID 54120444
Methyl 2-[5-[[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]methyl]thiophen-2-yl]acetate
CID 54333372
Propan-2-yl 5-[3-[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylate
CID 57940784
Propan-2-yl 5-[3-[3-(3,5-dichlorophenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylate
CID 57940796
Propan-2-yl 5-[3-[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-3-carboxylate
CID 57940802
N-[3-(5-acetylthiophen-2-yl)propyl]-N-[3-(3,5-dichlorophenoxy)propyl]methanesulfonamide
CID 57940819

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[3-(3,5-dichlorophenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylate;methane?
The IUPAC name of ethyl 5-[3-[3-(3,5-dichlorophenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylate;methane (CID 159184767) is ethyl 5-[3-[3-(3,5-dichlorophenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylate;methane.
What is the SMILES notation for ethyl 5-[3-[3-(3,5-dichlorophenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylate;methane?
The canonical SMILES for ethyl 5-[3-[3-(3,5-dichlorophenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylate;methane is C.CCOC(=O)c1ccc(CCCN(CCCOc2cc(Cl)cc(Cl)c2)S(C)(=O)=O)s1.
What is the InChIKey of ethyl 5-[3-[3-(3,5-dichlorophenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylate;methane?
The InChIKey is KNIQFVNMOVYABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2NO5S2.CH4/c1-3-27-20(24)19-8-7-18(29-19)6-4-9-23(30(2,25)26)10-5-11-28-17-13-15(21)12-16(22)14-17;/h7-8,12-14H,3-6,9-11H2,1-2H3;1H4.
What are the key properties of ethyl 5-[3-[3-(3,5-dichlorophenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylate;methane?
ethyl 5-[3-[3-(3,5-dichlorophenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylate;methane has a molecular weight of 510.51 g/mol, XLogP of 5.53, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[3-(3,5-dichlorophenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylate;methane is sourced from PubChem (CID 159184767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).