1-methyl-N-[2-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]pyrrole-3-sulfonamide

C20H20F3N3O5S2 — CID 170430990

IUPAC1-methyl-N-[2-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]pyrrole-3-sulfonamide
SMILESCn1ccc(S(=O)(=O)NCC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccccc2)c1
InChIInChI=1S/C20H20F3N3O5S2/c1-26-12-11-18(14-26)32(27,28)24-13-19(15-5-3-2-4-6-15)25-33(29,30)17-9-7-16(8-10-17)31-20(21,22)23/h2-12,14,19,24-25H,13H2,1H3
InChIKeyAKTWTEQGWKCZFE-UHFFFAOYSA-N
MW503.52 g/mol
LogP2.92
Rot. Bonds9

About 1-methyl-N-[2-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]pyrrole-3-sulfonamide

1-methyl-N-[2-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]pyrrole-3-sulfonamide (PubChem CID 170430990) has the molecular formula C20H20F3N3O5S2 and a molecular weight of 503.52 g/mol. Its IUPAC name is 1-methyl-N-[2-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]pyrrole-3-sulfonamide.

Molecular Properties

Compound Name1-methyl-N-[2-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]pyrrole-3-sulfonamide
PubChem CID170430990
Molecular FormulaC20H20F3N3O5S2
Molecular Weight503.52 g/mol
Exact Mass503.08
IUPAC Name1-methyl-N-[2-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]pyrrole-3-sulfonamide
SMILESCn1ccc(S(=O)(=O)NCC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccccc2)c1
InChIInChI=1S/C20H20F3N3O5S2/c1-26-12-11-18(14-26)32(27,28)24-13-19(15-5-3-2-4-6-15)25-33(29,30)17-9-7-16(8-10-17)31-20(21,22)23/h2-12,14,19,24-25H,13H2,1H3
InChIKeyAKTWTEQGWKCZFE-UHFFFAOYSA-N
XLogP2.92
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.52
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-2-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamic acid
CID 170430265
N-(2-hydroxy-1-phenylethyl)-1-methylpyrrole-3-sulfonamide
CID 63182937
N-[(1R)-1-phenyl-2-(4-propoxypiperidin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862554
N-[(2R)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 97414114
N-[cyano(phenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 3869627
N-[(S)-(2-methylcyclopropyl)-phenylmethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164861832
N-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862097
[(1S,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamic acid
CID 170430637
[(1R,2R)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamic acid
CID 170430758
N-[2-methyl-3-(methylamino)propyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 115302773
N-[1-(2-methoxyphenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 4828145
N-[(3S)-5-hydroxy-3-phenylpentyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 99872886

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]pyrrole-3-sulfonamide?
The IUPAC name of 1-methyl-N-[2-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]pyrrole-3-sulfonamide (CID 170430990) is 1-methyl-N-[2-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]pyrrole-3-sulfonamide.
What is the SMILES notation for 1-methyl-N-[2-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]pyrrole-3-sulfonamide?
The canonical SMILES for 1-methyl-N-[2-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]pyrrole-3-sulfonamide is Cn1ccc(S(=O)(=O)NCC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccccc2)c1.
What is the InChIKey of 1-methyl-N-[2-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]pyrrole-3-sulfonamide?
The InChIKey is AKTWTEQGWKCZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O5S2/c1-26-12-11-18(14-26)32(27,28)24-13-19(15-5-3-2-4-6-15)25-33(29,30)17-9-7-16(8-10-17)31-20(21,22)23/h2-12,14,19,24-25H,13H2,1H3.
What are the key properties of 1-methyl-N-[2-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]pyrrole-3-sulfonamide?
1-methyl-N-[2-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]pyrrole-3-sulfonamide has a molecular weight of 503.52 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]pyrrole-3-sulfonamide is sourced from PubChem (CID 170430990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).