N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]-3-(trifluoromethyl)benzenesulfonamide

C23H23F3N2O4S2 — CID 42705241

IUPACN-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCCNS(=O)(=O)c2cccc(C(F)(F)F)c2)c2ccccc2)cc1
InChIInChI=1S/C23H23F3N2O4S2/c1-18-11-13-21(14-12-18)34(31,32)28(20-8-3-2-4-9-20)16-6-15-27-33(29,30)22-10-5-7-19(17-22)23(24,25)26/h2-5,7-14,17,27H,6,15-16H2,1H3
InChIKeyIGOIXFLEPKXRRP-UHFFFAOYSA-N
MW512.58 g/mol
LogP4.58
Rot. Bonds9

About N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]-3-(trifluoromethyl)benzenesulfonamide

N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 42705241) has the molecular formula C23H23F3N2O4S2 and a molecular weight of 512.58 g/mol. Its IUPAC name is N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID42705241
Molecular FormulaC23H23F3N2O4S2
Molecular Weight512.58 g/mol
Exact Mass512.11
IUPAC NameN-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCCNS(=O)(=O)c2cccc(C(F)(F)F)c2)c2ccccc2)cc1
InChIInChI=1S/C23H23F3N2O4S2/c1-18-11-13-21(14-12-18)34(31,32)28(20-8-3-2-4-9-20)16-6-15-27-33(29,30)22-10-5-7-19(17-22)23(24,25)26/h2-5,7-14,17,27H,6,15-16H2,1H3
InChIKeyIGOIXFLEPKXRRP-UHFFFAOYSA-N
XLogP4.58
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 55547144
N-[2-[bis[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 11029080
N-dodecyl-3-(trifluoromethyl)benzenesulfonamide
CID 23358572
N-octyl-3-(trifluoromethyl)benzenesulfonamide
CID 67803477
N-[(2S)-3-methylbutan-2-yl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 100562884
N-hexyl-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 127046267
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)acetamide
CID 51344306
tert-butyl N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate
CID 19757882
2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethanesulfonyl chloride
CID 81358830
N-(4-methylphenyl)-N-(3-oxo-3-piperidin-1-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 112759316
N-(3,3-diphenylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 74226733
N-(4-azidobutyl)-3-(trifluoromethyl)benzenesulfonamide
CID 106387073

Frequently Asked Questions

What is the IUPAC name of N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]-3-(trifluoromethyl)benzenesulfonamide (CID 42705241) is N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]-3-(trifluoromethyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCCNS(=O)(=O)c2cccc(C(F)(F)F)c2)c2ccccc2)cc1.
What is the InChIKey of N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is IGOIXFLEPKXRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O4S2/c1-18-11-13-21(14-12-18)34(31,32)28(20-8-3-2-4-9-20)16-6-15-27-33(29,30)22-10-5-7-19(17-22)23(24,25)26/h2-5,7-14,17,27H,6,15-16H2,1H3.
What are the key properties of N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 512.58 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 42705241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).