3-(butylamino)-2-phenoxy-5-[(2,2,2-trifluoroethylamino)methyl]benzenesulfonamide

C19H24F3N3O3S — CID 139559358

IUPAC3-(butylamino)-2-phenoxy-5-[(2,2,2-trifluoroethylamino)methyl]benzenesulfonamide
SMILESCCCCNc1cc(CNCC(F)(F)F)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C19H24F3N3O3S/c1-2-3-9-25-16-10-14(12-24-13-19(20,21)22)11-17(29(23,26)27)18(16)28-15-7-5-4-6-8-15/h4-8,10-11,24-25H,2-3,9,12-13H2,1H3,(H2,23,26,27)
InChIKeyQIKPGMKCEIMETI-UHFFFAOYSA-N
MW431.48 g/mol
LogP3.99
Rot. Bonds10

About 3-(butylamino)-2-phenoxy-5-[(2,2,2-trifluoroethylamino)methyl]benzenesulfonamide

3-(butylamino)-2-phenoxy-5-[(2,2,2-trifluoroethylamino)methyl]benzenesulfonamide (PubChem CID 139559358) has the molecular formula C19H24F3N3O3S and a molecular weight of 431.48 g/mol. Its IUPAC name is 3-(butylamino)-2-phenoxy-5-[(2,2,2-trifluoroethylamino)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(butylamino)-2-phenoxy-5-[(2,2,2-trifluoroethylamino)methyl]benzenesulfonamide
PubChem CID139559358
Molecular FormulaC19H24F3N3O3S
Molecular Weight431.48 g/mol
Exact Mass431.15
IUPAC Name3-(butylamino)-2-phenoxy-5-[(2,2,2-trifluoroethylamino)methyl]benzenesulfonamide
SMILESCCCCNc1cc(CNCC(F)(F)F)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C19H24F3N3O3S/c1-2-3-9-25-16-10-14(12-24-13-19(20,21)22)11-17(29(23,26)27)18(16)28-15-7-5-4-6-8-15/h4-8,10-11,24-25H,2-3,9,12-13H2,1H3,(H2,23,26,27)
InChIKeyQIKPGMKCEIMETI-UHFFFAOYSA-N
XLogP3.99
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 53.99
H-Bond Donors ≤ 53
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-trifluoroethylamino)methyl]benzenesulfonamide?
The IUPAC name of 3-(butylamino)-2-phenoxy-5-[(2,2,2-trifluoroethylamino)methyl]benzenesulfonamide (CID 139559358) is 3-(butylamino)-2-phenoxy-5-[(2,2,2-trifluoroethylamino)methyl]benzenesulfonamide.
What is the SMILES notation for 3-(butylamino)-2-phenoxy-5-[(2,2,2-trifluoroethylamino)methyl]benzenesulfonamide?
The canonical SMILES for 3-(butylamino)-2-phenoxy-5-[(2,2,2-trifluoroethylamino)methyl]benzenesulfonamide is CCCCNc1cc(CNCC(F)(F)F)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of 3-(butylamino)-2-phenoxy-5-[(2,2,2-trifluoroethylamino)methyl]benzenesulfonamide?
The InChIKey is QIKPGMKCEIMETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O3S/c1-2-3-9-25-16-10-14(12-24-13-19(20,21)22)11-17(29(23,26)27)18(16)28-15-7-5-4-6-8-15/h4-8,10-11,24-25H,2-3,9,12-13H2,1H3,(H2,23,26,27).
What are the key properties of 3-(butylamino)-2-phenoxy-5-[(2,2,2-trifluoroethylamino)methyl]benzenesulfonamide?
3-(butylamino)-2-phenoxy-5-[(2,2,2-trifluoroethylamino)methyl]benzenesulfonamide has a molecular weight of 431.48 g/mol, XLogP of 3.99, 10 rotatable bonds, 3 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-trifluoroethylamino)methyl]benzenesulfonamide is sourced from PubChem (CID 139559358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).