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

C20H25F3N2O4S — CID 139559491

IUPAC3-(butylamino)-2-phenoxy-5-(3,3,3-trifluoropropoxymethyl)benzenesulfonamide
SMILESCCCCNc1cc(COCCC(F)(F)F)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C20H25F3N2O4S/c1-2-3-10-25-17-12-15(14-28-11-9-20(21,22)23)13-18(30(24,26)27)19(17)29-16-7-5-4-6-8-16/h4-8,12-13,25H,2-3,9-11,14H2,1H3,(H2,24,26,27)
InChIKeySIUCMLKTVYHCEA-UHFFFAOYSA-N
MW446.49 g/mol
LogP4.81
Rot. Bonds11

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

3-(butylamino)-2-phenoxy-5-(3,3,3-trifluoropropoxymethyl)benzenesulfonamide (PubChem CID 139559491) has the molecular formula C20H25F3N2O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is 3-(butylamino)-2-phenoxy-5-(3,3,3-trifluoropropoxymethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(butylamino)-2-phenoxy-5-(3,3,3-trifluoropropoxymethyl)benzenesulfonamide
PubChem CID139559491
Molecular FormulaC20H25F3N2O4S
Molecular Weight446.49 g/mol
Exact Mass446.15
IUPAC Name3-(butylamino)-2-phenoxy-5-(3,3,3-trifluoropropoxymethyl)benzenesulfonamide
SMILESCCCCNc1cc(COCCC(F)(F)F)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C20H25F3N2O4S/c1-2-3-10-25-17-12-15(14-28-11-9-20(21,22)23)13-18(30(24,26)27)19(17)29-16-7-5-4-6-8-16/h4-8,12-13,25H,2-3,9-11,14H2,1H3,(H2,24,26,27)
InChIKeySIUCMLKTVYHCEA-UHFFFAOYSA-N
XLogP4.81
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 54.81
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-(3,3,3-trifluoropropoxymethyl)benzenesulfonamide?
The IUPAC name of 3-(butylamino)-2-phenoxy-5-(3,3,3-trifluoropropoxymethyl)benzenesulfonamide (CID 139559491) is 3-(butylamino)-2-phenoxy-5-(3,3,3-trifluoropropoxymethyl)benzenesulfonamide.
What is the SMILES notation for 3-(butylamino)-2-phenoxy-5-(3,3,3-trifluoropropoxymethyl)benzenesulfonamide?
The canonical SMILES for 3-(butylamino)-2-phenoxy-5-(3,3,3-trifluoropropoxymethyl)benzenesulfonamide is CCCCNc1cc(COCCC(F)(F)F)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of 3-(butylamino)-2-phenoxy-5-(3,3,3-trifluoropropoxymethyl)benzenesulfonamide?
The InChIKey is SIUCMLKTVYHCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O4S/c1-2-3-10-25-17-12-15(14-28-11-9-20(21,22)23)13-18(30(24,26)27)19(17)29-16-7-5-4-6-8-16/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-trifluoropropoxymethyl)benzenesulfonamide?
3-(butylamino)-2-phenoxy-5-(3,3,3-trifluoropropoxymethyl)benzenesulfonamide has a molecular weight of 446.49 g/mol, XLogP of 4.81, 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-trifluoropropoxymethyl)benzenesulfonamide is sourced from PubChem (CID 139559491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).