4-morpholin-4-ylsulfonyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-pyrrole-2-carboxamide

C17H18F3N3O4S2 — CID 55514549

IUPAC4-morpholin-4-ylsulfonyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1ccccc1SCC(F)(F)F)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1
InChIInChI=1S/C17H18F3N3O4S2/c18-17(19,20)11-28-15-4-2-1-3-13(15)22-16(24)14-9-12(10-21-14)29(25,26)23-5-7-27-8-6-23/h1-4,9-10,21H,5-8,11H2,(H,22,24)
InChIKeyBKBFRPPSLAFNHW-UHFFFAOYSA-N
MW449.48 g/mol
LogP2.94
Rot. Bonds6

About 4-morpholin-4-ylsulfonyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-pyrrole-2-carboxamide

4-morpholin-4-ylsulfonyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-pyrrole-2-carboxamide (PubChem CID 55514549) has the molecular formula C17H18F3N3O4S2 and a molecular weight of 449.48 g/mol. Its IUPAC name is 4-morpholin-4-ylsulfonyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-morpholin-4-ylsulfonyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-pyrrole-2-carboxamide
PubChem CID55514549
Molecular FormulaC17H18F3N3O4S2
Molecular Weight449.48 g/mol
Exact Mass449.07
IUPAC Name4-morpholin-4-ylsulfonyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1ccccc1SCC(F)(F)F)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1
InChIInChI=1S/C17H18F3N3O4S2/c18-17(19,20)11-28-15-4-2-1-3-13(15)22-16(24)14-9-12(10-21-14)29(25,26)23-5-7-27-8-6-23/h1-4,9-10,21H,5-8,11H2,(H,22,24)
InChIKeyBKBFRPPSLAFNHW-UHFFFAOYSA-N
XLogP2.94
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-morpholin-4-ylsulfonyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide
CID 16609512
N-[2-(difluoromethylsulfanyl)phenyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 36671680
4-morpholin-4-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide
CID 34298858
N-(4-ethylphenyl)-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 18106133
1-(benzenesulfonyl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]piperidine-4-carboxamide
CID 16609522
4-morpholin-4-ylsulfonyl-N-(4-propan-2-yloxyphenyl)-1H-pyrrole-2-carboxamide
CID 55748899
4-morpholin-4-ylsulfonyl-N-propyl-1H-pyrrole-2-carboxamide
CID 18104892
N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 56569809
N-(2-methoxydibenzofuran-3-yl)-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 36671668
[2-(trifluoromethyl)phenyl]methyl 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 46535434
N-naphthalen-1-yl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 60591178
N-(3-chloro-4-propan-2-yloxyphenyl)-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 46423561

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-ylsulfonyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-morpholin-4-ylsulfonyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-pyrrole-2-carboxamide (CID 55514549) is 4-morpholin-4-ylsulfonyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-morpholin-4-ylsulfonyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-morpholin-4-ylsulfonyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-pyrrole-2-carboxamide is O=C(Nc1ccccc1SCC(F)(F)F)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1.
What is the InChIKey of 4-morpholin-4-ylsulfonyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-pyrrole-2-carboxamide?
The InChIKey is BKBFRPPSLAFNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O4S2/c18-17(19,20)11-28-15-4-2-1-3-13(15)22-16(24)14-9-12(10-21-14)29(25,26)23-5-7-27-8-6-23/h1-4,9-10,21H,5-8,11H2,(H,22,24).
What are the key properties of 4-morpholin-4-ylsulfonyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-pyrrole-2-carboxamide?
4-morpholin-4-ylsulfonyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-pyrrole-2-carboxamide has a molecular weight of 449.48 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-ylsulfonyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 55514549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).