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

C20H25F3N2O3S2 — CID 139559198

IUPAC3-(butylamino)-2-phenoxy-5-(3,3,3-trifluoropropylsulfanylmethyl)benzenesulfonamide
SMILESCCCCNc1cc(CSCCC(F)(F)F)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C20H25F3N2O3S2/c1-2-3-10-25-17-12-15(14-29-11-9-20(21,22)23)13-18(30(24,26)27)19(17)28-16-7-5-4-6-8-16/h4-8,12-13,25H,2-3,9-11,14H2,1H3,(H2,24,26,27)
InChIKeyCPJDIXXGBWNOIO-UHFFFAOYSA-N
MW462.56 g/mol
LogP5.52
Rot. Bonds11

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

3-(butylamino)-2-phenoxy-5-(3,3,3-trifluoropropylsulfanylmethyl)benzenesulfonamide (PubChem CID 139559198) has the molecular formula C20H25F3N2O3S2 and a molecular weight of 462.56 g/mol. Its IUPAC name is 3-(butylamino)-2-phenoxy-5-(3,3,3-trifluoropropylsulfanylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(butylamino)-2-phenoxy-5-(3,3,3-trifluoropropylsulfanylmethyl)benzenesulfonamide
PubChem CID139559198
Molecular FormulaC20H25F3N2O3S2
Molecular Weight462.56 g/mol
Exact Mass462.13
IUPAC Name3-(butylamino)-2-phenoxy-5-(3,3,3-trifluoropropylsulfanylmethyl)benzenesulfonamide
SMILESCCCCNc1cc(CSCCC(F)(F)F)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C20H25F3N2O3S2/c1-2-3-10-25-17-12-15(14-29-11-9-20(21,22)23)13-18(30(24,26)27)19(17)28-16-7-5-4-6-8-16/h4-8,12-13,25H,2-3,9-11,14H2,1H3,(H2,24,26,27)
InChIKeyCPJDIXXGBWNOIO-UHFFFAOYSA-N
XLogP5.52
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(butylamino)-2-phenoxy-5-(3,3,3-trifluoropropylsulfanylmethyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-2-phenoxy-5-(3,3,3-trifluoropropylsulfanylmethyl)benzenesulfonamide?
The IUPAC name of 3-(butylamino)-2-phenoxy-5-(3,3,3-trifluoropropylsulfanylmethyl)benzenesulfonamide (CID 139559198) is 3-(butylamino)-2-phenoxy-5-(3,3,3-trifluoropropylsulfanylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-(butylamino)-2-phenoxy-5-(3,3,3-trifluoropropylsulfanylmethyl)benzenesulfonamide?
The canonical SMILES for 3-(butylamino)-2-phenoxy-5-(3,3,3-trifluoropropylsulfanylmethyl)benzenesulfonamide is CCCCNc1cc(CSCCC(F)(F)F)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of 3-(butylamino)-2-phenoxy-5-(3,3,3-trifluoropropylsulfanylmethyl)benzenesulfonamide?
The InChIKey is CPJDIXXGBWNOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O3S2/c1-2-3-10-25-17-12-15(14-29-11-9-20(21,22)23)13-18(30(24,26)27)19(17)28-16-7-5-4-6-8-16/h4-8,12-13,25H,2-3,9-11,14H2,1H3,(H2,24,26,27).
What are the key properties of 3-(butylamino)-2-phenoxy-5-(3,3,3-trifluoropropylsulfanylmethyl)benzenesulfonamide?
3-(butylamino)-2-phenoxy-5-(3,3,3-trifluoropropylsulfanylmethyl)benzenesulfonamide has a molecular weight of 462.56 g/mol, XLogP of 5.52, 11 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-(3,3,3-trifluoropropylsulfanylmethyl)benzenesulfonamide is sourced from PubChem (CID 139559198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).