N-[3-(N-(5-amino-2-methylphenyl)-2-methylanilino)propyl]-4-(trifluoromethyl)benzenesulfonamide

C24H26F3N3O2S — CID 89410868

IUPACN-[3-(N-(5-amino-2-methylphenyl)-2-methylanilino)propyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccccc1N(CCCNS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1cc(N)ccc1C
InChIInChI=1S/C24H26F3N3O2S/c1-17-6-3-4-7-22(17)30(23-16-20(28)11-8-18(23)2)15-5-14-29-33(31,32)21-12-9-19(10-13-21)24(25,26)27/h3-4,6-13,16,29H,5,14-15,28H2,1-2H3
InChIKeyNFFFOQNJFDDSBL-UHFFFAOYSA-N
MW477.55 g/mol
LogP5.41
Rot. Bonds8

About N-[3-(N-(5-amino-2-methylphenyl)-2-methylanilino)propyl]-4-(trifluoromethyl)benzenesulfonamide

N-[3-(N-(5-amino-2-methylphenyl)-2-methylanilino)propyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 89410868) has the molecular formula C24H26F3N3O2S and a molecular weight of 477.55 g/mol. Its IUPAC name is N-[3-(N-(5-amino-2-methylphenyl)-2-methylanilino)propyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(N-(5-amino-2-methylphenyl)-2-methylanilino)propyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID89410868
Molecular FormulaC24H26F3N3O2S
Molecular Weight477.55 g/mol
Exact Mass477.17
IUPAC NameN-[3-(N-(5-amino-2-methylphenyl)-2-methylanilino)propyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccccc1N(CCCNS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1cc(N)ccc1C
InChIInChI=1S/C24H26F3N3O2S/c1-17-6-3-4-7-22(17)30(23-16-20(28)11-8-18(23)2)15-5-14-29-33(31,32)21-12-9-19(10-13-21)24(25,26)27/h3-4,6-13,16,29H,5,14-15,28H2,1-2H3
InChIKeyNFFFOQNJFDDSBL-UHFFFAOYSA-N
XLogP5.41
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.55
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(N-(5-amino-2-methylphenyl)-2-methylanilino)propyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-(N-(5-amino-2-methylphenyl)-2-methylanilino)propyl]-4-(trifluoromethyl)benzenesulfonamide (CID 89410868) is N-[3-(N-(5-amino-2-methylphenyl)-2-methylanilino)propyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(N-(5-amino-2-methylphenyl)-2-methylanilino)propyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-(N-(5-amino-2-methylphenyl)-2-methylanilino)propyl]-4-(trifluoromethyl)benzenesulfonamide is Cc1ccccc1N(CCCNS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1cc(N)ccc1C.
What is the InChIKey of N-[3-(N-(5-amino-2-methylphenyl)-2-methylanilino)propyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is NFFFOQNJFDDSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O2S/c1-17-6-3-4-7-22(17)30(23-16-20(28)11-8-18(23)2)15-5-14-29-33(31,32)21-12-9-19(10-13-21)24(25,26)27/h3-4,6-13,16,29H,5,14-15,28H2,1-2H3.
What are the key properties of N-[3-(N-(5-amino-2-methylphenyl)-2-methylanilino)propyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[3-(N-(5-amino-2-methylphenyl)-2-methylanilino)propyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 477.55 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-(5-amino-2-methylphenyl)-2-methylanilino)propyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 89410868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).