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

C19H23F3N2O4S2 — CID 139559233

IUPAC3-(butylamino)-2-phenoxy-5-(2,2,2-trifluoroethylsulfinylmethyl)benzenesulfonamide
SMILESCCCCNc1cc(CS(=O)CC(F)(F)F)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C19H23F3N2O4S2/c1-2-3-9-24-16-10-14(12-29(25)13-19(20,21)22)11-17(30(23,26)27)18(16)28-15-7-5-4-6-8-15/h4-8,10-11,24H,2-3,9,12-13H2,1H3,(H2,23,26,27)
InChIKeyXKKVZCYFCMHSQS-UHFFFAOYSA-N
MW464.53 g/mol
LogP4.15
Rot. Bonds10

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

3-(butylamino)-2-phenoxy-5-(2,2,2-trifluoroethylsulfinylmethyl)benzenesulfonamide (PubChem CID 139559233) has the molecular formula C19H23F3N2O4S2 and a molecular weight of 464.53 g/mol. Its IUPAC name is 3-(butylamino)-2-phenoxy-5-(2,2,2-trifluoroethylsulfinylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(butylamino)-2-phenoxy-5-(2,2,2-trifluoroethylsulfinylmethyl)benzenesulfonamide
PubChem CID139559233
Molecular FormulaC19H23F3N2O4S2
Molecular Weight464.53 g/mol
Exact Mass464.11
IUPAC Name3-(butylamino)-2-phenoxy-5-(2,2,2-trifluoroethylsulfinylmethyl)benzenesulfonamide
SMILESCCCCNc1cc(CS(=O)CC(F)(F)F)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C19H23F3N2O4S2/c1-2-3-9-24-16-10-14(12-29(25)13-19(20,21)22)11-17(30(23,26)27)18(16)28-15-7-5-4-6-8-15/h4-8,10-11,24H,2-3,9,12-13H2,1H3,(H2,23,26,27)
InChIKeyXKKVZCYFCMHSQS-UHFFFAOYSA-N
XLogP4.15
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.15
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-trifluoroethylsulfinylmethyl)benzenesulfonamide?
The IUPAC name of 3-(butylamino)-2-phenoxy-5-(2,2,2-trifluoroethylsulfinylmethyl)benzenesulfonamide (CID 139559233) is 3-(butylamino)-2-phenoxy-5-(2,2,2-trifluoroethylsulfinylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-(butylamino)-2-phenoxy-5-(2,2,2-trifluoroethylsulfinylmethyl)benzenesulfonamide?
The canonical SMILES for 3-(butylamino)-2-phenoxy-5-(2,2,2-trifluoroethylsulfinylmethyl)benzenesulfonamide is CCCCNc1cc(CS(=O)CC(F)(F)F)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of 3-(butylamino)-2-phenoxy-5-(2,2,2-trifluoroethylsulfinylmethyl)benzenesulfonamide?
The InChIKey is XKKVZCYFCMHSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O4S2/c1-2-3-9-24-16-10-14(12-29(25)13-19(20,21)22)11-17(30(23,26)27)18(16)28-15-7-5-4-6-8-15/h4-8,10-11,24H,2-3,9,12-13H2,1H3,(H2,23,26,27).
What are the key properties of 3-(butylamino)-2-phenoxy-5-(2,2,2-trifluoroethylsulfinylmethyl)benzenesulfonamide?
3-(butylamino)-2-phenoxy-5-(2,2,2-trifluoroethylsulfinylmethyl)benzenesulfonamide has a molecular weight of 464.53 g/mol, XLogP of 4.15, 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-trifluoroethylsulfinylmethyl)benzenesulfonamide is sourced from PubChem (CID 139559233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).