2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide

C23H21F3N4O7S2 — CID 2948873

IUPAC2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
SMILESCc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)S(C)(=O)=O
InChIInChI=1S/C23H21F3N4O7S2/c1-15-6-9-19(30(32)33)13-21(15)29(38(2,34)35)14-22(31)27-17-7-10-20(11-8-17)39(36,37)28-18-5-3-4-16(12-18)23(24,25)26/h3-13,28H,14H2,1-2H3,(H,27,31)
InChIKeyOPUMIADHMQAMRU-UHFFFAOYSA-N
MW586.57 g/mol
LogP4.13
Rot. Bonds9

About 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide

2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide (PubChem CID 2948873) has the molecular formula C23H21F3N4O7S2 and a molecular weight of 586.57 g/mol. Its IUPAC name is 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
PubChem CID2948873
Molecular FormulaC23H21F3N4O7S2
Molecular Weight586.57 g/mol
Exact Mass586.08
IUPAC Name2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
SMILESCc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)S(C)(=O)=O
InChIInChI=1S/C23H21F3N4O7S2/c1-15-6-9-19(30(32)33)13-21(15)29(38(2,34)35)14-22(31)27-17-7-10-20(11-8-17)39(36,37)28-18-5-3-4-16(12-18)23(24,25)26/h3-13,28H,14H2,1-2H3,(H,27,31)
InChIKeyOPUMIADHMQAMRU-UHFFFAOYSA-N
XLogP4.13
TPSA155.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.57
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-2-[[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetamide
CID 10579086
2-[[4-[(4-fluorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide
CID 10650906
N-hydroxy-2-[[4-[(2-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetamide
CID 10745748
N-Hydroxy-2-[(4-nitro-benzyl)-(4-(N-benzenesulfonyl)ureido-benzenesulfonyl)-amino]-acetamide
CID 11757592
N-[4-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 1339985
4-{5-(4-nitrophenyl)-2-oxo-3-[(4-sulfamoylphenyl)amino]-2,5-dihydro-1H-pyrrol-1-yl}benzenesulfonamide
CID 3726862
2-[Benzenesulfonyl-(3-nitro-phenyl)-amino]-N-(4-methyl-benzyl)-acetamide
CID 1016301
N~2~-[(4-chlorophenyl)sulfonyl]-N~2~-cyclohexyl-N~1~-(2-methyl-5-nitrophenyl)glycinamide
CID 1294874
2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-(3-nitrophenyl)acetamide
CID 1337443
2-[(4-Acetylamino-benzenesulfonyl)-(4-nitro-benzyl)-amino]-N-hydroxy-acetamide
CID 11796481
2-[(4-Acetylamino-benzenesulfonyl)-(2-nitro-benzyl)-amino]-N-hydroxy-propionamide
CID 44312392
N-[4-({3-nitro-4-methylanilino}sulfonyl)phenyl]acetamide
CID 898682

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide?
The IUPAC name of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide (CID 2948873) is 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide.
What is the SMILES notation for 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide?
The canonical SMILES for 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide is Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)S(C)(=O)=O.
What is the InChIKey of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide?
The InChIKey is OPUMIADHMQAMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O7S2/c1-15-6-9-19(30(32)33)13-21(15)29(38(2,34)35)14-22(31)27-17-7-10-20(11-8-17)39(36,37)28-18-5-3-4-16(12-18)23(24,25)26/h3-13,28H,14H2,1-2H3,(H,27,31).
What are the key properties of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide?
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide has a molecular weight of 586.57 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 2948873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).