methyl 5-[2-[4-chloro-3-(diethylsulfamoyl)benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C22H27ClN2O7S — CID 16521881

IUPACmethyl 5-[2-[4-chloro-3-(diethylsulfamoyl)benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OC(C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)ccc1Cl
InChIInChI=1S/C22H27ClN2O7S/c1-7-25(8-2)33(29,30)17-11-15(9-10-16(17)23)21(27)32-14(5)20(26)19-12(3)18(13(4)24-19)22(28)31-6/h9-11,14,24H,7-8H2,1-6H3
InChIKeyFUKMDHZNLIJHCN-UHFFFAOYSA-N
MW498.99 g/mol
LogP3.53
Rot. Bonds9

About methyl 5-[2-[4-chloro-3-(diethylsulfamoyl)benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-[4-chloro-3-(diethylsulfamoyl)benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 16521881) has the molecular formula C22H27ClN2O7S and a molecular weight of 498.99 g/mol. Its IUPAC name is methyl 5-[2-[4-chloro-3-(diethylsulfamoyl)benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[4-chloro-3-(diethylsulfamoyl)benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID16521881
Molecular FormulaC22H27ClN2O7S
Molecular Weight498.99 g/mol
Exact Mass498.12
IUPAC Namemethyl 5-[2-[4-chloro-3-(diethylsulfamoyl)benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OC(C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)ccc1Cl
InChIInChI=1S/C22H27ClN2O7S/c1-7-25(8-2)33(29,30)17-11-15(9-10-16(17)23)21(27)32-14(5)20(26)19-12(3)18(13(4)24-19)22(28)31-6/h9-11,14,24H,7-8H2,1-6H3
InChIKeyFUKMDHZNLIJHCN-UHFFFAOYSA-N
XLogP3.53
TPSA122.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[2-(4-chloro-3-sulfamoylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16537974
methyl 5-[2-(3-amino-4-chlorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16524938
4-O-[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506521
methyl 5-[2-(4-ethylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16525171
ethyl 5-[(2R)-2-(3-amino-4-chlorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7968106
methyl 5-[2-(3,4-dimethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16525008
methyl 5-[(2S)-2-(4-tert-butylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7891890
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2637819
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 46620382
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510482
methyl 5-[(2S)-2-(4-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7862020
methyl 5-[(2R)-2-(3,5-dimethylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8536159

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[4-chloro-3-(diethylsulfamoyl)benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-[4-chloro-3-(diethylsulfamoyl)benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 16521881) is methyl 5-[2-[4-chloro-3-(diethylsulfamoyl)benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-[4-chloro-3-(diethylsulfamoyl)benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-[4-chloro-3-(diethylsulfamoyl)benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCN(CC)S(=O)(=O)c1cc(C(=O)OC(C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)ccc1Cl.
What is the InChIKey of methyl 5-[2-[4-chloro-3-(diethylsulfamoyl)benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is FUKMDHZNLIJHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O7S/c1-7-25(8-2)33(29,30)17-11-15(9-10-16(17)23)21(27)32-14(5)20(26)19-12(3)18(13(4)24-19)22(28)31-6/h9-11,14,24H,7-8H2,1-6H3.
What are the key properties of methyl 5-[2-[4-chloro-3-(diethylsulfamoyl)benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-[4-chloro-3-(diethylsulfamoyl)benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 498.99 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[4-chloro-3-(diethylsulfamoyl)benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 16521881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).