methyl 3-bromo-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxylate

C10H12BrF3N2O4S — CID 121294844

IUPACmethyl 3-bromo-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(Br)c(S(=O)(=O)N[C@H](C)C(F)(F)F)cn1C
InChIInChI=1S/C10H12BrF3N2O4S/c1-5(10(12,13)14)15-21(18,19)6-4-16(2)8(7(6)11)9(17)20-3/h4-5,15H,1-3H3/t5-/m1/s1
InChIKeyPVXNZNVQEQJQJD-RXMQYKEDSA-N
MW393.18 g/mol
LogP1.80
Rot. Bonds4

About methyl 3-bromo-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxylate

methyl 3-bromo-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxylate (PubChem CID 121294844) has the molecular formula C10H12BrF3N2O4S and a molecular weight of 393.18 g/mol. Its IUPAC name is methyl 3-bromo-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxylate
PubChem CID121294844
Molecular FormulaC10H12BrF3N2O4S
Molecular Weight393.18 g/mol
Exact Mass391.97
IUPAC Namemethyl 3-bromo-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(Br)c(S(=O)(=O)N[C@H](C)C(F)(F)F)cn1C
InChIInChI=1S/C10H12BrF3N2O4S/c1-5(10(12,13)14)15-21(18,19)6-4-16(2)8(7(6)11)9(17)20-3/h4-5,15H,1-3H3/t5-/m1/s1
InChIKeyPVXNZNVQEQJQJD-RXMQYKEDSA-N
XLogP1.80
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.18
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-bromo-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-bromo-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxylate (CID 121294844) is methyl 3-bromo-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-bromo-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-bromo-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxylate is COC(=O)c1c(Br)c(S(=O)(=O)N[C@H](C)C(F)(F)F)cn1C.
What is the InChIKey of methyl 3-bromo-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxylate?
The InChIKey is PVXNZNVQEQJQJD-RXMQYKEDSA-N. The full InChI is InChI=1S/C10H12BrF3N2O4S/c1-5(10(12,13)14)15-21(18,19)6-4-16(2)8(7(6)11)9(17)20-3/h4-5,15H,1-3H3/t5-/m1/s1.
What are the key properties of methyl 3-bromo-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxylate?
methyl 3-bromo-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxylate has a molecular weight of 393.18 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxylate is sourced from PubChem (CID 121294844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).