methyl 4-chlorosulfonyl-1,5-dimethylpyrrole-2-carboxylate

C8H10ClNO4S — CID 83488420

IUPACmethyl 4-chlorosulfonyl-1,5-dimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)Cl)c(C)n1C
InChIInChI=1S/C8H10ClNO4S/c1-5-7(15(9,12)13)4-6(10(5)2)8(11)14-3/h4H,1-3H3
InChIKeyNRFNSVDUURCMNK-UHFFFAOYSA-N
MW251.69 g/mol
LogP1.05
Rot. Bonds2

About methyl 4-chlorosulfonyl-1,5-dimethylpyrrole-2-carboxylate

methyl 4-chlorosulfonyl-1,5-dimethylpyrrole-2-carboxylate (PubChem CID 83488420) has the molecular formula C8H10ClNO4S and a molecular weight of 251.69 g/mol. Its IUPAC name is methyl 4-chlorosulfonyl-1,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-chlorosulfonyl-1,5-dimethylpyrrole-2-carboxylate
PubChem CID83488420
Molecular FormulaC8H10ClNO4S
Molecular Weight251.69 g/mol
Exact Mass251.00
IUPAC Namemethyl 4-chlorosulfonyl-1,5-dimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)Cl)c(C)n1C
InChIInChI=1S/C8H10ClNO4S/c1-5-7(15(9,12)13)4-6(10(5)2)8(11)14-3/h4H,1-3H3
InChIKeyNRFNSVDUURCMNK-UHFFFAOYSA-N
XLogP1.05
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.69
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(4-methoxyphenyl)sulfamoyl]-1,5-dimethylpyrrole-2-carboxylate
CID 53069006
methyl 1,5-dimethyl-4-[(4-methylcyclohexyl)sulfamoyl]pyrrole-2-carboxylate
CID 53069074
methyl 1,5-dimethyl-4-[(3,4,5-trimethoxyphenyl)sulfamoyl]pyrrole-2-carboxylate
CID 53069046
methyl 4-[(5-chloro-2-methoxyphenyl)sulfamoyl]-1,5-dimethylpyrrole-2-carboxylate
CID 53069083
ethyl 4-(ethylsulfamoyl)-1,5-dimethylpyrrole-2-carboxylate
CID 53069179
methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
CID 53069044
methyl 4-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate
CID 95068801
methyl 4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate
CID 53069077
methyl 5-chlorosulfonyl-1,3-dimethylpyrrole-2-carboxylate
CID 83825436
methyl 1,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylate
CID 53027672
methyl 4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate
CID 53069031
methyl 4-[[(2S)-1-ethylpyrrolidin-2-yl]methylsulfamoyl]-1,5-dimethylpyrrole-2-carboxylate
CID 95068807

Frequently Asked Questions

What is the IUPAC name of methyl 4-chlorosulfonyl-1,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-chlorosulfonyl-1,5-dimethylpyrrole-2-carboxylate (CID 83488420) is methyl 4-chlorosulfonyl-1,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-chlorosulfonyl-1,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-chlorosulfonyl-1,5-dimethylpyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)Cl)c(C)n1C.
What is the InChIKey of methyl 4-chlorosulfonyl-1,5-dimethylpyrrole-2-carboxylate?
The InChIKey is NRFNSVDUURCMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO4S/c1-5-7(15(9,12)13)4-6(10(5)2)8(11)14-3/h4H,1-3H3.
What are the key properties of methyl 4-chlorosulfonyl-1,5-dimethylpyrrole-2-carboxylate?
methyl 4-chlorosulfonyl-1,5-dimethylpyrrole-2-carboxylate has a molecular weight of 251.69 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chlorosulfonyl-1,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 83488420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).