N-[(3R)-4-acetyl-5-methyl-1-(2-methylphenyl)-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-aminobenzenesulfonamide

C21H20F3N3O4S — CID 25301042

IUPACN-[(3R)-4-acetyl-5-methyl-1-(2-methylphenyl)-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-aminobenzenesulfonamide
SMILESCC(=O)C1=C(C)N(c2ccccc2C)C(=O)[C@@]1(NS(=O)(=O)c1ccc(N)cc1)C(F)(F)F
InChIInChI=1S/C21H20F3N3O4S/c1-12-6-4-5-7-17(12)27-13(2)18(14(3)28)20(19(27)29,21(22,23)24)26-32(30,31)16-10-8-15(25)9-11-16/h4-11,26H,25H2,1-3H3/t20-/m1/s1
InChIKeyCROVWYYCGZSTMB-HXUWFJFHSA-N
MW467.47 g/mol
LogP3.07
Rot. Bonds5

About N-[(3R)-4-acetyl-5-methyl-1-(2-methylphenyl)-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-aminobenzenesulfonamide

N-[(3R)-4-acetyl-5-methyl-1-(2-methylphenyl)-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-aminobenzenesulfonamide (PubChem CID 25301042) has the molecular formula C21H20F3N3O4S and a molecular weight of 467.47 g/mol. Its IUPAC name is N-[(3R)-4-acetyl-5-methyl-1-(2-methylphenyl)-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-aminobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3R)-4-acetyl-5-methyl-1-(2-methylphenyl)-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-aminobenzenesulfonamide
PubChem CID25301042
Molecular FormulaC21H20F3N3O4S
Molecular Weight467.47 g/mol
Exact Mass467.11
IUPAC NameN-[(3R)-4-acetyl-5-methyl-1-(2-methylphenyl)-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-aminobenzenesulfonamide
SMILESCC(=O)C1=C(C)N(c2ccccc2C)C(=O)[C@@]1(NS(=O)(=O)c1ccc(N)cc1)C(F)(F)F
InChIInChI=1S/C21H20F3N3O4S/c1-12-6-4-5-7-17(12)27-13(2)18(14(3)28)20(19(27)29,21(22,23)24)26-32(30,31)16-10-8-15(25)9-11-16/h4-11,26H,25H2,1-3H3/t20-/m1/s1
InChIKeyCROVWYYCGZSTMB-HXUWFJFHSA-N
XLogP3.07
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S)-4-acetyl-5-methyl-1-(4-methylphenyl)-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]acetamide
CID 28886919
4-amino-N-[1-(3,4-dimethylphenyl)-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzenesulfonamide
CID 16764162
4-amino-N-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide
CID 41068380
ethyl 4-(benzenesulfonamido)-2-methyl-5-oxo-4-(trifluoromethyl)furan-3-carboxylate
CID 2939577
4-amino-N-[(5R)-1-methyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide
CID 2236873
4-amino-N-[(4R)-1-(4-fluorophenyl)-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzenesulfonamide
CID 41026649
N-[4-[[6,6-dimethyl-1-(4-methylphenyl)-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]sulfamoyl]phenyl]acetamide
CID 2965057
4-amino-N-[1-butyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzenesulfonamide
CID 2980031
N-[4-[[(3R)-6,6-dimethyl-2,4-dioxo-1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]sulfamoyl]phenyl]acetamide
CID 2220229
N-[(3R)-1-benzyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-4-methylbenzenesulfonamide
CID 92651711
4-chloro-N-[1-(2-fluorophenyl)-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzenesulfonamide
CID 3995576
4-aminobenzenesulfonic acid;2-methylphenol
CID 88815344

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-4-acetyl-5-methyl-1-(2-methylphenyl)-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-aminobenzenesulfonamide?
The IUPAC name of N-[(3R)-4-acetyl-5-methyl-1-(2-methylphenyl)-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-aminobenzenesulfonamide (CID 25301042) is N-[(3R)-4-acetyl-5-methyl-1-(2-methylphenyl)-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-aminobenzenesulfonamide.
What is the SMILES notation for N-[(3R)-4-acetyl-5-methyl-1-(2-methylphenyl)-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-aminobenzenesulfonamide?
The canonical SMILES for N-[(3R)-4-acetyl-5-methyl-1-(2-methylphenyl)-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-aminobenzenesulfonamide is CC(=O)C1=C(C)N(c2ccccc2C)C(=O)[C@@]1(NS(=O)(=O)c1ccc(N)cc1)C(F)(F)F.
What is the InChIKey of N-[(3R)-4-acetyl-5-methyl-1-(2-methylphenyl)-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-aminobenzenesulfonamide?
The InChIKey is CROVWYYCGZSTMB-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H20F3N3O4S/c1-12-6-4-5-7-17(12)27-13(2)18(14(3)28)20(19(27)29,21(22,23)24)26-32(30,31)16-10-8-15(25)9-11-16/h4-11,26H,25H2,1-3H3/t20-/m1/s1.
What are the key properties of N-[(3R)-4-acetyl-5-methyl-1-(2-methylphenyl)-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-aminobenzenesulfonamide?
N-[(3R)-4-acetyl-5-methyl-1-(2-methylphenyl)-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-aminobenzenesulfonamide has a molecular weight of 467.47 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-4-acetyl-5-methyl-1-(2-methylphenyl)-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-aminobenzenesulfonamide is sourced from PubChem (CID 25301042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).