ethyl 5-[[3-(diethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C22H31N3O6S — CID 42025091

IUPACethyl 5-[[3-(diethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(OCC)c(S(=O)(=O)N(CC)CC)c2)c1C
InChIInChI=1S/C22H31N3O6S/c1-7-25(8-2)32(28,29)18-13-16(11-12-17(18)30-9-3)24-21(26)20-14(5)19(15(6)23-20)22(27)31-10-4/h11-13,23H,7-10H2,1-6H3,(H,24,26)
InChIKeyBCZBTJHYCOBZRQ-UHFFFAOYSA-N
MW465.57 g/mol
LogP3.49
Rot. Bonds10

About ethyl 5-[[3-(diethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[[3-(diethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 42025091) has the molecular formula C22H31N3O6S and a molecular weight of 465.57 g/mol. Its IUPAC name is ethyl 5-[[3-(diethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[3-(diethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID42025091
Molecular FormulaC22H31N3O6S
Molecular Weight465.57 g/mol
Exact Mass465.19
IUPAC Nameethyl 5-[[3-(diethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(OCC)c(S(=O)(=O)N(CC)CC)c2)c1C
InChIInChI=1S/C22H31N3O6S/c1-7-25(8-2)32(28,29)18-13-16(11-12-17(18)30-9-3)24-21(26)20-14(5)19(15(6)23-20)22(27)31-10-4/h11-13,23H,7-10H2,1-6H3,(H,24,26)
InChIKeyBCZBTJHYCOBZRQ-UHFFFAOYSA-N
XLogP3.49
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[3-(diethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 17492838
ethyl 5-[[3-(dimethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17414941
propan-2-yl 5-[[3-(dimethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 26816678
N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
CID 39910650
4-acetyl-N-[4-(diethylsulfamoyl)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 9415910
4-bromo-N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-2,5-dimethylfuran-3-carboxamide
CID 55606313
N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3,5-difluorobenzamide
CID 8796668
ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2094567
methyl 5-[2-[3-(dimethylsulfamoyl)-4-ethoxyanilino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42919151
N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3-methylbut-2-enamide
CID 31541629
2-(cyclopropylmethylamino)-N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]acetamide
CID 119686493
N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-5-ethyl-4-methylthiophene-2-carboxamide
CID 9224063

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[3-(diethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[[3-(diethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 42025091) is ethyl 5-[[3-(diethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[3-(diethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[[3-(diethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(OCC)c(S(=O)(=O)N(CC)CC)c2)c1C.
What is the InChIKey of ethyl 5-[[3-(diethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is BCZBTJHYCOBZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O6S/c1-7-25(8-2)32(28,29)18-13-16(11-12-17(18)30-9-3)24-21(26)20-14(5)19(15(6)23-20)22(27)31-10-4/h11-13,23H,7-10H2,1-6H3,(H,24,26).
What are the key properties of ethyl 5-[[3-(diethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[[3-(diethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 465.57 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[3-(diethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 42025091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).