methyl 4-[3-chloro-2-(trifluoromethyl)phenyl]sulfinamoyl-2,5-dimethyl-1H-pyrrole-3-carboxylate

C15H14ClF3N2O3S — CID 167455975

IUPACmethyl 4-[3-chloro-2-(trifluoromethyl)phenyl]sulfinamoyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C)c1S(=O)Nc1cccc(Cl)c1C(F)(F)F
InChIInChI=1S/C15H14ClF3N2O3S/c1-7-11(14(22)24-3)13(8(2)20-7)25(23)21-10-6-4-5-9(16)12(10)15(17,18)19/h4-6,20-21H,1-3H3
InChIKeyPRSKIRPAXBGJBE-UHFFFAOYSA-N
MW394.80 g/mol
LogP4.23
Rot. Bonds4

About methyl 4-[3-chloro-2-(trifluoromethyl)phenyl]sulfinamoyl-2,5-dimethyl-1H-pyrrole-3-carboxylate

methyl 4-[3-chloro-2-(trifluoromethyl)phenyl]sulfinamoyl-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 167455975) has the molecular formula C15H14ClF3N2O3S and a molecular weight of 394.80 g/mol. Its IUPAC name is methyl 4-[3-chloro-2-(trifluoromethyl)phenyl]sulfinamoyl-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-chloro-2-(trifluoromethyl)phenyl]sulfinamoyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID167455975
Molecular FormulaC15H14ClF3N2O3S
Molecular Weight394.80 g/mol
Exact Mass394.04
IUPAC Namemethyl 4-[3-chloro-2-(trifluoromethyl)phenyl]sulfinamoyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C)c1S(=O)Nc1cccc(Cl)c1C(F)(F)F
InChIInChI=1S/C15H14ClF3N2O3S/c1-7-11(14(22)24-3)13(8(2)20-7)25(23)21-10-6-4-5-9(16)12(10)15(17,18)19/h4-6,20-21H,1-3H3
InChIKeyPRSKIRPAXBGJBE-UHFFFAOYSA-N
XLogP4.23
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.80
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3,6-dichloro-2-(trifluoromethyl)benzoate
CID 167314115
methyl 7-chloro-2-(trifluoromethyl)-1H-indole-3-carboxylate
CID 141445406
methyl 4-chloro-2,3-bis(trifluoromethyl)benzoate
CID 134645652
methyl 3-bromo-6-chloro-2-(trifluoromethyl)benzoate
CID 170996251
3-chloro-N-methyl-2-(trifluoromethyl)aniline
CID 67814646
methyl 2-chloro-6-hydrazinylbenzoate
CID 67291363
methyl 4-fluoro-2-methyl-1H-indole-3-carboxylate
CID 121220626
methyl 2-amino-6-chlorobenzoate;hydrochloride
CID 84819290
2,6-dichlorobenzoic acid;methyl 2,6-dichlorobenzoate;molecular hydrogen
CID 159853083
methyl 2-chloro-6-(cyclopropanecarbonylamino)benzoate
CID 141100148
methyl 5-[2-(2,3-dichlorophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 30157504
4-O-methyl 2-O-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 46791254

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-chloro-2-(trifluoromethyl)phenyl]sulfinamoyl-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[3-chloro-2-(trifluoromethyl)phenyl]sulfinamoyl-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 167455975) is methyl 4-[3-chloro-2-(trifluoromethyl)phenyl]sulfinamoyl-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[3-chloro-2-(trifluoromethyl)phenyl]sulfinamoyl-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[3-chloro-2-(trifluoromethyl)phenyl]sulfinamoyl-2,5-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C)c1S(=O)Nc1cccc(Cl)c1C(F)(F)F.
What is the InChIKey of methyl 4-[3-chloro-2-(trifluoromethyl)phenyl]sulfinamoyl-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is PRSKIRPAXBGJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N2O3S/c1-7-11(14(22)24-3)13(8(2)20-7)25(23)21-10-6-4-5-9(16)12(10)15(17,18)19/h4-6,20-21H,1-3H3.
What are the key properties of methyl 4-[3-chloro-2-(trifluoromethyl)phenyl]sulfinamoyl-2,5-dimethyl-1H-pyrrole-3-carboxylate?
methyl 4-[3-chloro-2-(trifluoromethyl)phenyl]sulfinamoyl-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 394.80 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-chloro-2-(trifluoromethyl)phenyl]sulfinamoyl-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 167455975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).