ethyl 4-[(3,5-dichloro-2-pyridinyl)-methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C15H17Cl2N3O4S — CID 71911332

IUPACethyl 4-[(3,5-dichloro-2-pyridinyl)-methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)N(C)c2ncc(Cl)cc2Cl)c1C
InChIInChI=1S/C15H17Cl2N3O4S/c1-5-24-15(21)12-8(2)13(9(3)19-12)25(22,23)20(4)14-11(17)6-10(16)7-18-14/h6-7,19H,5H2,1-4H3
InChIKeySWFSVLAVKBUBHM-UHFFFAOYSA-N
MW406.29 g/mol
LogP3.34
Rot. Bonds5

About ethyl 4-[(3,5-dichloro-2-pyridinyl)-methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[(3,5-dichloro-2-pyridinyl)-methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 71911332) has the molecular formula C15H17Cl2N3O4S and a molecular weight of 406.29 g/mol. Its IUPAC name is ethyl 4-[(3,5-dichloro-2-pyridinyl)-methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3,5-dichloro-2-pyridinyl)-methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID71911332
Molecular FormulaC15H17Cl2N3O4S
Molecular Weight406.29 g/mol
Exact Mass405.03
IUPAC Nameethyl 4-[(3,5-dichloro-2-pyridinyl)-methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)N(C)c2ncc(Cl)cc2Cl)c1C
InChIInChI=1S/C15H17Cl2N3O4S/c1-5-24-15(21)12-8(2)13(9(3)19-12)25(22,23)20(4)14-11(17)6-10(16)7-18-14/h6-7,19H,5H2,1-4H3
InChIKeySWFSVLAVKBUBHM-UHFFFAOYSA-N
XLogP3.34
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.29
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3,5-dichloro-2-pyridinyl)-methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(3,5-dichloro-2-pyridinyl)-methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 71911332) is ethyl 4-[(3,5-dichloro-2-pyridinyl)-methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(3,5-dichloro-2-pyridinyl)-methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(3,5-dichloro-2-pyridinyl)-methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(S(=O)(=O)N(C)c2ncc(Cl)cc2Cl)c1C.
What is the InChIKey of ethyl 4-[(3,5-dichloro-2-pyridinyl)-methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is SWFSVLAVKBUBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N3O4S/c1-5-24-15(21)12-8(2)13(9(3)19-12)25(22,23)20(4)14-11(17)6-10(16)7-18-14/h6-7,19H,5H2,1-4H3.
What are the key properties of ethyl 4-[(3,5-dichloro-2-pyridinyl)-methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[(3,5-dichloro-2-pyridinyl)-methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 406.29 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3,5-dichloro-2-pyridinyl)-methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 71911332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).