dimethyl 5-[[4-(2-chlorophenoxy)phenyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate

C21H18ClNO7S2 — CID 3502522

IUPACdimethyl 5-[[4-(2-chlorophenoxy)phenyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(S(=O)(=O)Nc2ccc(Oc3ccccc3Cl)cc2)c(C(=O)OC)c1C
InChIInChI=1S/C21H18ClNO7S2/c1-12-17(19(24)28-2)21(31-18(12)20(25)29-3)32(26,27)23-13-8-10-14(11-9-13)30-16-7-5-4-6-15(16)22/h4-11,23H,1-3H3
InChIKeyIFWVDEAJDCSXON-UHFFFAOYSA-N
MW495.96 g/mol
LogP4.88
Rot. Bonds7

About dimethyl 5-[[4-(2-chlorophenoxy)phenyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[[4-(2-chlorophenoxy)phenyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 3502522) has the molecular formula C21H18ClNO7S2 and a molecular weight of 495.96 g/mol. Its IUPAC name is dimethyl 5-[[4-(2-chlorophenoxy)phenyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[4-(2-chlorophenoxy)phenyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate
PubChem CID3502522
Molecular FormulaC21H18ClNO7S2
Molecular Weight495.96 g/mol
Exact Mass495.02
IUPAC Namedimethyl 5-[[4-(2-chlorophenoxy)phenyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(S(=O)(=O)Nc2ccc(Oc3ccccc3Cl)cc2)c(C(=O)OC)c1C
InChIInChI=1S/C21H18ClNO7S2/c1-12-17(19(24)28-2)21(31-18(12)20(25)29-3)32(26,27)23-13-8-10-14(11-9-13)30-16-7-5-4-6-15(16)22/h4-11,23H,1-3H3
InChIKeyIFWVDEAJDCSXON-UHFFFAOYSA-N
XLogP4.88
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.96
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 5-[(2-methoxyphenyl)sulfamoyl]-3-methylthiophene-2,4-dicarboxylate
CID 4008693
N-[4-(2-chlorophenoxy)phenyl]-4-(2-methoxyphenoxy)benzenesulfonamide
CID 3539405
dimethyl 3-methyl-5-(naphthalen-1-ylsulfamoyl)thiophene-2,4-dicarboxylate
CID 3640880
2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]benzoate
CID 3638106
4-(2-chlorophenoxy)-N-(4-nitrophenyl)benzenesulfonamide
CID 3535744
methyl 3-[[4-(4-chlorophenoxy)phenyl]sulfamoyl]thiophene-2-carboxylate
CID 5163836
N-[4-(2-chlorophenoxy)phenyl]-3-methylbut-2-enamide
CID 17488433
2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]acetate
CID 2398131
3-acetyl-5-chloro-N-(4-methoxyphenyl)thiophene-2-sulfonamide
CID 19434004
4-(2-chlorophenoxy)-N-(2-methylphenyl)benzenesulfonamide
CID 3530960
2-chloro-N-[4-(2-chlorophenoxy)phenyl]-5-methylsulfonylbenzamide
CID 34168356
methyl 3-[[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylamino]-4-methylsulfonylthiophene-2-carboxylate
CID 3773867

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[4-(2-chlorophenoxy)phenyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[[4-(2-chlorophenoxy)phenyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate (CID 3502522) is dimethyl 5-[[4-(2-chlorophenoxy)phenyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[4-(2-chlorophenoxy)phenyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[[4-(2-chlorophenoxy)phenyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(S(=O)(=O)Nc2ccc(Oc3ccccc3Cl)cc2)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 5-[[4-(2-chlorophenoxy)phenyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is IFWVDEAJDCSXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO7S2/c1-12-17(19(24)28-2)21(31-18(12)20(25)29-3)32(26,27)23-13-8-10-14(11-9-13)30-16-7-5-4-6-15(16)22/h4-11,23H,1-3H3.
What are the key properties of dimethyl 5-[[4-(2-chlorophenoxy)phenyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-[[4-(2-chlorophenoxy)phenyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 495.96 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[4-(2-chlorophenoxy)phenyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 3502522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).