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

C20H26F3N3O3S — CID 139559353

IUPAC3-(butylamino)-2-phenoxy-5-[(3,3,3-trifluoropropylamino)methyl]benzenesulfonamide
SMILESCCCCNc1cc(CNCCC(F)(F)F)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C20H26F3N3O3S/c1-2-3-10-26-17-12-15(14-25-11-9-20(21,22)23)13-18(30(24,27)28)19(17)29-16-7-5-4-6-8-16/h4-8,12-13,25-26H,2-3,9-11,14H2,1H3,(H2,24,27,28)
InChIKeyTVUBFKFWTHAZMM-UHFFFAOYSA-N
MW445.51 g/mol
LogP4.38
Rot. Bonds11

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

3-(butylamino)-2-phenoxy-5-[(3,3,3-trifluoropropylamino)methyl]benzenesulfonamide (PubChem CID 139559353) has the molecular formula C20H26F3N3O3S and a molecular weight of 445.51 g/mol. Its IUPAC name is 3-(butylamino)-2-phenoxy-5-[(3,3,3-trifluoropropylamino)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(butylamino)-2-phenoxy-5-[(3,3,3-trifluoropropylamino)methyl]benzenesulfonamide
PubChem CID139559353
Molecular FormulaC20H26F3N3O3S
Molecular Weight445.51 g/mol
Exact Mass445.16
IUPAC Name3-(butylamino)-2-phenoxy-5-[(3,3,3-trifluoropropylamino)methyl]benzenesulfonamide
SMILESCCCCNc1cc(CNCCC(F)(F)F)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C20H26F3N3O3S/c1-2-3-10-26-17-12-15(14-25-11-9-20(21,22)23)13-18(30(24,27)28)19(17)29-16-7-5-4-6-8-16/h4-8,12-13,25-26H,2-3,9-11,14H2,1H3,(H2,24,27,28)
InChIKeyTVUBFKFWTHAZMM-UHFFFAOYSA-N
XLogP4.38
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 54.38
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-[(3,3,3-trifluoropropylamino)methyl]benzenesulfonamide?
The IUPAC name of 3-(butylamino)-2-phenoxy-5-[(3,3,3-trifluoropropylamino)methyl]benzenesulfonamide (CID 139559353) is 3-(butylamino)-2-phenoxy-5-[(3,3,3-trifluoropropylamino)methyl]benzenesulfonamide.
What is the SMILES notation for 3-(butylamino)-2-phenoxy-5-[(3,3,3-trifluoropropylamino)methyl]benzenesulfonamide?
The canonical SMILES for 3-(butylamino)-2-phenoxy-5-[(3,3,3-trifluoropropylamino)methyl]benzenesulfonamide is CCCCNc1cc(CNCCC(F)(F)F)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of 3-(butylamino)-2-phenoxy-5-[(3,3,3-trifluoropropylamino)methyl]benzenesulfonamide?
The InChIKey is TVUBFKFWTHAZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O3S/c1-2-3-10-26-17-12-15(14-25-11-9-20(21,22)23)13-18(30(24,27)28)19(17)29-16-7-5-4-6-8-16/h4-8,12-13,25-26H,2-3,9-11,14H2,1H3,(H2,24,27,28).
What are the key properties of 3-(butylamino)-2-phenoxy-5-[(3,3,3-trifluoropropylamino)methyl]benzenesulfonamide?
3-(butylamino)-2-phenoxy-5-[(3,3,3-trifluoropropylamino)methyl]benzenesulfonamide has a molecular weight of 445.51 g/mol, XLogP of 4.38, 11 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-[(3,3,3-trifluoropropylamino)methyl]benzenesulfonamide is sourced from PubChem (CID 139559353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).