methyl 3-chloro-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxylate

C12H15ClF2N2O4S — CID 118295547

IUPACmethyl 3-chloro-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(Cl)c(S(=O)(=O)NC2(C)CC(F)(F)C2)cn1C
InChIInChI=1S/C12H15ClF2N2O4S/c1-11(5-12(14,15)6-11)16-22(19,20)7-4-17(2)9(8(7)13)10(18)21-3/h4,16H,5-6H2,1-3H3
InChIKeySFJUOMWYQRBYEQ-UHFFFAOYSA-N
MW356.78 g/mol
LogP1.93
Rot. Bonds4

About methyl 3-chloro-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxylate

methyl 3-chloro-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxylate (PubChem CID 118295547) has the molecular formula C12H15ClF2N2O4S and a molecular weight of 356.78 g/mol. Its IUPAC name is methyl 3-chloro-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxylate
PubChem CID118295547
Molecular FormulaC12H15ClF2N2O4S
Molecular Weight356.78 g/mol
Exact Mass356.04
IUPAC Namemethyl 3-chloro-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(Cl)c(S(=O)(=O)NC2(C)CC(F)(F)C2)cn1C
InChIInChI=1S/C12H15ClF2N2O4S/c1-11(5-12(14,15)6-11)16-22(19,20)7-4-17(2)9(8(7)13)10(18)21-3/h4,16H,5-6H2,1-3H3
InChIKeySFJUOMWYQRBYEQ-UHFFFAOYSA-N
XLogP1.93
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.78
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-chloro-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxylate
CID 118295499
methyl 4-[[(2R)-butan-2-yl]sulfamoyl]-3-chloro-1-methylpyrrole-2-carboxylate
CID 121294803
3-chloro-N-(2-cyano-3-fluoro-4-pyridinyl)-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 118302199
4-(1-bicyclo[1.1.1]pentanylsulfamoyl)-3-chloro-1-methylpyrrole-2-carbonyl chloride
CID 153333841
methyl 3-chloro-4-chlorosulfonyl-1-propan-2-ylpyrrole-2-carboxylate
CID 121294870
methyl 3-bromo-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxylate
CID 121294844
methyl 3-bromo-4-(but-3-en-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 140762726
methyl 4-[2-(tert-butylamino)-1,1-difluoro-2-oxoethyl]-3-chloro-1-methylpyrrole-2-carboxylate
CID 142392448
methyl 4-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoacetyl]-3-chloro-1-methylpyrrole-2-carboxylate
CID 153333842
ethyl 3-chloro-4-chlorosulfonyl-1-methylpyrrole-2-carboxylate;ethyl 3-chloro-1-methyl-4-sulfamoylpyrrole-2-carboxylate;methane
CID 158210903
1,1-difluoro-3-methyl-3-(sulfamoylamino)cyclobutane
CID 167493650
3-chloro-N-(3-chloro-2,5,6-trifluoro-4-pyridinyl)-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 118302158

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 3-chloro-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxylate (CID 118295547) is methyl 3-chloro-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 3-chloro-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxylate is COC(=O)c1c(Cl)c(S(=O)(=O)NC2(C)CC(F)(F)C2)cn1C.
What is the InChIKey of methyl 3-chloro-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxylate?
The InChIKey is SFJUOMWYQRBYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF2N2O4S/c1-11(5-12(14,15)6-11)16-22(19,20)7-4-17(2)9(8(7)13)10(18)21-3/h4,16H,5-6H2,1-3H3.
What are the key properties of methyl 3-chloro-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxylate?
methyl 3-chloro-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxylate has a molecular weight of 356.78 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 118295547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).