3-(butylamino)-2-phenoxy-5-(2,2,2-trifluoroethylsulfanylmethyl)benzenesulfonamide

C19H23F3N2O3S2 — CID 139559293

IUPAC3-(butylamino)-2-phenoxy-5-(2,2,2-trifluoroethylsulfanylmethyl)benzenesulfonamide
SMILESCCCCNc1cc(CSCC(F)(F)F)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C19H23F3N2O3S2/c1-2-3-9-24-16-10-14(12-28-13-19(20,21)22)11-17(29(23,25)26)18(16)27-15-7-5-4-6-8-15/h4-8,10-11,24H,2-3,9,12-13H2,1H3,(H2,23,25,26)
InChIKeyTWOKAGGBUBBTRO-UHFFFAOYSA-N
MW448.53 g/mol
LogP5.13
Rot. Bonds10

About 3-(butylamino)-2-phenoxy-5-(2,2,2-trifluoroethylsulfanylmethyl)benzenesulfonamide

3-(butylamino)-2-phenoxy-5-(2,2,2-trifluoroethylsulfanylmethyl)benzenesulfonamide (PubChem CID 139559293) has the molecular formula C19H23F3N2O3S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 3-(butylamino)-2-phenoxy-5-(2,2,2-trifluoroethylsulfanylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(butylamino)-2-phenoxy-5-(2,2,2-trifluoroethylsulfanylmethyl)benzenesulfonamide
PubChem CID139559293
Molecular FormulaC19H23F3N2O3S2
Molecular Weight448.53 g/mol
Exact Mass448.11
IUPAC Name3-(butylamino)-2-phenoxy-5-(2,2,2-trifluoroethylsulfanylmethyl)benzenesulfonamide
SMILESCCCCNc1cc(CSCC(F)(F)F)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C19H23F3N2O3S2/c1-2-3-9-24-16-10-14(12-28-13-19(20,21)22)11-17(29(23,25)26)18(16)27-15-7-5-4-6-8-15/h4-8,10-11,24H,2-3,9,12-13H2,1H3,(H2,23,25,26)
InChIKeyTWOKAGGBUBBTRO-UHFFFAOYSA-N
XLogP5.13
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-2-phenoxy-5-(2,2,2-trifluoroethylsulfanylmethyl)benzenesulfonamide?
The IUPAC name of 3-(butylamino)-2-phenoxy-5-(2,2,2-trifluoroethylsulfanylmethyl)benzenesulfonamide (CID 139559293) is 3-(butylamino)-2-phenoxy-5-(2,2,2-trifluoroethylsulfanylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-(butylamino)-2-phenoxy-5-(2,2,2-trifluoroethylsulfanylmethyl)benzenesulfonamide?
The canonical SMILES for 3-(butylamino)-2-phenoxy-5-(2,2,2-trifluoroethylsulfanylmethyl)benzenesulfonamide is CCCCNc1cc(CSCC(F)(F)F)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of 3-(butylamino)-2-phenoxy-5-(2,2,2-trifluoroethylsulfanylmethyl)benzenesulfonamide?
The InChIKey is TWOKAGGBUBBTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O3S2/c1-2-3-9-24-16-10-14(12-28-13-19(20,21)22)11-17(29(23,25)26)18(16)27-15-7-5-4-6-8-15/h4-8,10-11,24H,2-3,9,12-13H2,1H3,(H2,23,25,26).
What are the key properties of 3-(butylamino)-2-phenoxy-5-(2,2,2-trifluoroethylsulfanylmethyl)benzenesulfonamide?
3-(butylamino)-2-phenoxy-5-(2,2,2-trifluoroethylsulfanylmethyl)benzenesulfonamide has a molecular weight of 448.53 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-2-phenoxy-5-(2,2,2-trifluoroethylsulfanylmethyl)benzenesulfonamide is sourced from PubChem (CID 139559293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).