[4-[[1-(2-amino-2-oxoethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinate

C22H19F3N3O4S- — CID 174693478

IUPAC[4-[[1-(2-amino-2-oxoethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinate
SMILESCc1c(C(=O)Nc2ccc(CS(=O)[O-])cc2)cn(CC(N)=O)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C22H20F3N3O4S/c1-13-17(21(30)27-15-8-6-14(7-9-15)12-33(31)32)10-28(11-19(26)29)20(13)16-4-2-3-5-18(16)22(23,24)25/h2-10H,11-12H2,1H3,(H2,26,29)(H,27,30)(H,31,32)/p-1
InChIKeyKODVSOHFFSCQTN-UHFFFAOYSA-M
MW478.47 g/mol
LogP3.60
Rot. Bonds7

About [4-[[1-(2-amino-2-oxoethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinate

[4-[[1-(2-amino-2-oxoethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinate (PubChem CID 174693478) has the molecular formula C22H19F3N3O4S- and a molecular weight of 478.47 g/mol. Its IUPAC name is [4-[[1-(2-amino-2-oxoethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[[1-(2-amino-2-oxoethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinate
PubChem CID174693478
Molecular FormulaC22H19F3N3O4S-
Molecular Weight478.47 g/mol
Exact Mass478.11
IUPAC Name[4-[[1-(2-amino-2-oxoethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinate
SMILESCc1c(C(=O)Nc2ccc(CS(=O)[O-])cc2)cn(CC(N)=O)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C22H20F3N3O4S/c1-13-17(21(30)27-15-8-6-14(7-9-15)12-33(31)32)10-28(11-19(26)29)20(13)16-4-2-3-5-18(16)22(23,24)25/h2-10H,11-12H2,1H3,(H2,26,29)(H,27,30)(H,31,32)/p-1
InChIKeyKODVSOHFFSCQTN-UHFFFAOYSA-M
XLogP3.60
TPSA117.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

[4-[[1-(2-hydroxyethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid
CID 174775234
[4-[[1-[2-(butylamino)-2-oxoethyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid
CID 174693474
1-(4-hydroxybutyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 58538835
4-methyl-N-(4-methylsulfonylphenyl)-1-(2-phenylmethoxyethyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 174214288
5-[2,3-dimethyl-6-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 135157756
N-[4-(carbamoylamino)phenyl]-2-(trifluoromethyl)benzamide
CID 46530485
5-[4-chloro-2-(trifluoromethyl)phenyl]-1-(2-hydroxypropyl)-4-methyl-N-(4-methylsulfanylphenyl)pyrrole-3-carboxamide
CID 143973722
[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]carbamic acid
CID 18543447
N-(4-hydroxyphenyl)-2-(trifluoromethyl)benzamide
CID 28739363
2,5-dimethyl-N-(4-propylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808020
1-[(1-fluoro-2H-pyrimidin-2-yl)methyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
CID 141133978
5-(2-methoxyphenyl)-4-methyl-N-(4-methylsulfonylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-3-carboxamide
CID 59808179

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(2-amino-2-oxoethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinate?
The IUPAC name of [4-[[1-(2-amino-2-oxoethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinate (CID 174693478) is [4-[[1-(2-amino-2-oxoethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinate.
What is the SMILES notation for [4-[[1-(2-amino-2-oxoethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinate?
The canonical SMILES for [4-[[1-(2-amino-2-oxoethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinate is Cc1c(C(=O)Nc2ccc(CS(=O)[O-])cc2)cn(CC(N)=O)c1-c1ccccc1C(F)(F)F.
What is the InChIKey of [4-[[1-(2-amino-2-oxoethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinate?
The InChIKey is KODVSOHFFSCQTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H20F3N3O4S/c1-13-17(21(30)27-15-8-6-14(7-9-15)12-33(31)32)10-28(11-19(26)29)20(13)16-4-2-3-5-18(16)22(23,24)25/h2-10H,11-12H2,1H3,(H2,26,29)(H,27,30)(H,31,32)/p-1.
What are the key properties of [4-[[1-(2-amino-2-oxoethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinate?
[4-[[1-(2-amino-2-oxoethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinate has a molecular weight of 478.47 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(2-amino-2-oxoethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinate is sourced from PubChem (CID 174693478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).