methyl 5-[3-[3-(3-chlorophenyl)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylate

C19H24ClNO4S2 — CID 70026592

IUPACmethyl 5-[3-[3-(3-chlorophenyl)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCCN(CCCc2cccc(Cl)c2)S(C)(=O)=O)s1
InChIInChI=1S/C19H24ClNO4S2/c1-25-19(22)18-11-10-17(26-18)9-5-13-21(27(2,23)24)12-4-7-15-6-3-8-16(20)14-15/h3,6,8,10-11,14H,4-5,7,9,12-13H2,1-2H3
InChIKeyFARROERTFJELKL-UHFFFAOYSA-N
MW429.99 g/mol
LogP4.02
Rot. Bonds10

About methyl 5-[3-[3-(3-chlorophenyl)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylate

methyl 5-[3-[3-(3-chlorophenyl)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylate (PubChem CID 70026592) has the molecular formula C19H24ClNO4S2 and a molecular weight of 429.99 g/mol. Its IUPAC name is methyl 5-[3-[3-(3-chlorophenyl)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[3-(3-chlorophenyl)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylate
PubChem CID70026592
Molecular FormulaC19H24ClNO4S2
Molecular Weight429.99 g/mol
Exact Mass429.08
IUPAC Namemethyl 5-[3-[3-(3-chlorophenyl)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCCN(CCCc2cccc(Cl)c2)S(C)(=O)=O)s1
InChIInChI=1S/C19H24ClNO4S2/c1-25-19(22)18-11-10-17(26-18)9-5-13-21(27(2,23)24)12-4-7-15-6-3-8-16(20)14-15/h3,6,8,10-11,14H,4-5,7,9,12-13H2,1-2H3
InChIKeyFARROERTFJELKL-UHFFFAOYSA-N
XLogP4.02
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.99
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[3-(3-chlorophenyl)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[3-(3-chlorophenyl)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylate (CID 70026592) is methyl 5-[3-[3-(3-chlorophenyl)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[3-(3-chlorophenyl)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[3-(3-chlorophenyl)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylate is COC(=O)c1ccc(CCCN(CCCc2cccc(Cl)c2)S(C)(=O)=O)s1.
What is the InChIKey of methyl 5-[3-[3-(3-chlorophenyl)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylate?
The InChIKey is FARROERTFJELKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO4S2/c1-25-19(22)18-11-10-17(26-18)9-5-13-21(27(2,23)24)12-4-7-15-6-3-8-16(20)14-15/h3,6,8,10-11,14H,4-5,7,9,12-13H2,1-2H3.
What are the key properties of methyl 5-[3-[3-(3-chlorophenyl)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylate?
methyl 5-[3-[3-(3-chlorophenyl)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylate has a molecular weight of 429.99 g/mol, XLogP of 4.02, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[3-(3-chlorophenyl)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 70026592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).