(2S)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

C23H26F3N3O6S2 — CID 15945257

IUPAC(2S)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2C(F)(F)F)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C23H26F3N3O6S2/c1-16-8-9-17(15-21(16)36(31,32)28-11-13-35-14-12-28)27-22(30)19-6-4-10-29(19)37(33,34)20-7-3-2-5-18(20)23(24,25)26/h2-3,5,7-9,15,19H,4,6,10-14H2,1H3,(H,27,30)/t19-/m0/s1
InChIKeyUZACIWIZHXODOX-IBGZPJMESA-N
MW561.60 g/mol
LogP2.83
Rot. Bonds6

About (2S)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

(2S)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 15945257) has the molecular formula C23H26F3N3O6S2 and a molecular weight of 561.60 g/mol. Its IUPAC name is (2S)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID15945257
Molecular FormulaC23H26F3N3O6S2
Molecular Weight561.60 g/mol
Exact Mass561.12
IUPAC Name(2S)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2C(F)(F)F)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C23H26F3N3O6S2/c1-16-8-9-17(15-21(16)36(31,32)28-11-13-35-14-12-28)27-22(30)19-6-4-10-29(19)37(33,34)20-7-3-2-5-18(20)23(24,25)26/h2-3,5,7-9,15,19H,4,6,10-14H2,1H3,(H,27,30)/t19-/m0/s1
InChIKeyUZACIWIZHXODOX-IBGZPJMESA-N
XLogP2.83
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.60
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-(Morpholinosulfonyl)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 24894570
2-(2-fluorophenyl)-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3519434
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-phenylacetamide
CID 3959591
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-morpholin-4-ylacetamide
CID 4847616
2-(4-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 2968760
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-(4-morpholin-4-ylanilino)acetamide
CID 3876432
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2-morpholin-4-ylanilino)propanamide
CID 3946921
N-(2-methylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 4879906
N-(3-chloro-4-fluorophenyl)-2-(4-methyl-3-morpholin-4-ylsulfonylanilino)acetamide
CID 4884544
3-(benzenesulfonyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide
CID 4966347
1-(4-ethylphenyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 4968758
(E)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 6057273

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 15945257) is (2S)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is Cc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2C(F)(F)F)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of (2S)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is UZACIWIZHXODOX-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26F3N3O6S2/c1-16-8-9-17(15-21(16)36(31,32)28-11-13-35-14-12-28)27-22(30)19-6-4-10-29(19)37(33,34)20-7-3-2-5-18(20)23(24,25)26/h2-3,5,7-9,15,19H,4,6,10-14H2,1H3,(H,27,30)/t19-/m0/s1.
What are the key properties of (2S)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 561.60 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 15945257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).