3-methyl-2-nitro-N-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide

C21H16F3N3O5S — CID 31245458

IUPAC3-methyl-2-nitro-N-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2cccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)c1[N+](=O)[O-]
InChIInChI=1S/C21H16F3N3O5S/c1-13-5-2-10-18(19(13)27(29)30)20(28)25-15-7-4-9-17(12-15)33(31,32)26-16-8-3-6-14(11-16)21(22,23)24/h2-12,26H,1H3,(H,25,28)
InChIKeyXMAJPSHQFBKAGA-UHFFFAOYSA-N
MW479.44 g/mol
LogP4.98
Rot. Bonds6

About 3-methyl-2-nitro-N-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide

3-methyl-2-nitro-N-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide (PubChem CID 31245458) has the molecular formula C21H16F3N3O5S and a molecular weight of 479.44 g/mol. Its IUPAC name is 3-methyl-2-nitro-N-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide.

Molecular Properties

Compound Name3-methyl-2-nitro-N-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
PubChem CID31245458
Molecular FormulaC21H16F3N3O5S
Molecular Weight479.44 g/mol
Exact Mass479.08
IUPAC Name3-methyl-2-nitro-N-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2cccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)c1[N+](=O)[O-]
InChIInChI=1S/C21H16F3N3O5S/c1-13-5-2-10-18(19(13)27(29)30)20(28)25-15-7-4-9-17(12-15)33(31,32)26-16-8-3-6-14(11-16)21(22,23)24/h2-12,26H,1H3,(H,25,28)
InChIKeyXMAJPSHQFBKAGA-UHFFFAOYSA-N
XLogP4.98
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-nitro-N-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 26593345
2-bromo-N-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 26593339
2-[4-(trifluoromethyl)phenyl]-N-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 3249921
N-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 4875220
N-(3-acetylphenyl)-2-chloro-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 30880179
5-bromo-N-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]furan-2-carboxamide
CID 39154493
2-fluoro-N-[3-methyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 169308185
N-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-methyl-2-nitrobenzamide
CID 31302777
N-(3,4-difluorophenyl)-3-methyl-2-nitrobenzamide
CID 890522
N-[4-(methanesulfonamido)-3-methylphenyl]-3-methyl-2-nitrobenzamide
CID 38299823
N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 1069109
3-[(4-fluorophenyl)sulfonylamino]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 17424474

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-nitro-N-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide?
The IUPAC name of 3-methyl-2-nitro-N-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide (CID 31245458) is 3-methyl-2-nitro-N-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide.
What is the SMILES notation for 3-methyl-2-nitro-N-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide?
The canonical SMILES for 3-methyl-2-nitro-N-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide is Cc1cccc(C(=O)Nc2cccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-2-nitro-N-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide?
The InChIKey is XMAJPSHQFBKAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O5S/c1-13-5-2-10-18(19(13)27(29)30)20(28)25-15-7-4-9-17(12-15)33(31,32)26-16-8-3-6-14(11-16)21(22,23)24/h2-12,26H,1H3,(H,25,28).
What are the key properties of 3-methyl-2-nitro-N-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide?
3-methyl-2-nitro-N-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide has a molecular weight of 479.44 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-nitro-N-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide is sourced from PubChem (CID 31245458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).