3-aminosulfanyl-5-(butylamino)-4-phenoxy-N-(2,2,2-trifluoroethyl)benzamide

C19H22F3N3O2S — CID 153349260

IUPAC3-aminosulfanyl-5-(butylamino)-4-phenoxy-N-(2,2,2-trifluoroethyl)benzamide
SMILESCCCCNc1cc(C(=O)NCC(F)(F)F)cc(SN)c1Oc1ccccc1
InChIInChI=1S/C19H22F3N3O2S/c1-2-3-9-24-15-10-13(18(26)25-12-19(20,21)22)11-16(28-23)17(15)27-14-7-5-4-6-8-14/h4-8,10-11,24H,2-3,9,12,23H2,1H3,(H,25,26)
InChIKeySJNGVEUKWNUMGV-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.95
Rot. Bonds9

About 3-aminosulfanyl-5-(butylamino)-4-phenoxy-N-(2,2,2-trifluoroethyl)benzamide

3-aminosulfanyl-5-(butylamino)-4-phenoxy-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 153349260) has the molecular formula C19H22F3N3O2S and a molecular weight of 413.47 g/mol. Its IUPAC name is 3-aminosulfanyl-5-(butylamino)-4-phenoxy-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name3-aminosulfanyl-5-(butylamino)-4-phenoxy-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID153349260
Molecular FormulaC19H22F3N3O2S
Molecular Weight413.47 g/mol
Exact Mass413.14
IUPAC Name3-aminosulfanyl-5-(butylamino)-4-phenoxy-N-(2,2,2-trifluoroethyl)benzamide
SMILESCCCCNc1cc(C(=O)NCC(F)(F)F)cc(SN)c1Oc1ccccc1
InChIInChI=1S/C19H22F3N3O2S/c1-2-3-9-24-15-10-13(18(26)25-12-19(20,21)22)11-16(28-23)17(15)27-14-7-5-4-6-8-14/h4-8,10-11,24H,2-3,9,12,23H2,1H3,(H,25,26)
InChIKeySJNGVEUKWNUMGV-UHFFFAOYSA-N
XLogP4.95
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-aminosulfanyl-5-(butylamino)-4-phenoxy-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 3-aminosulfanyl-5-(butylamino)-4-phenoxy-N-(2,2,2-trifluoroethyl)benzamide (CID 153349260) is 3-aminosulfanyl-5-(butylamino)-4-phenoxy-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 3-aminosulfanyl-5-(butylamino)-4-phenoxy-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 3-aminosulfanyl-5-(butylamino)-4-phenoxy-N-(2,2,2-trifluoroethyl)benzamide is CCCCNc1cc(C(=O)NCC(F)(F)F)cc(SN)c1Oc1ccccc1.
What is the InChIKey of 3-aminosulfanyl-5-(butylamino)-4-phenoxy-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is SJNGVEUKWNUMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O2S/c1-2-3-9-24-15-10-13(18(26)25-12-19(20,21)22)11-16(28-23)17(15)27-14-7-5-4-6-8-14/h4-8,10-11,24H,2-3,9,12,23H2,1H3,(H,25,26).
What are the key properties of 3-aminosulfanyl-5-(butylamino)-4-phenoxy-N-(2,2,2-trifluoroethyl)benzamide?
3-aminosulfanyl-5-(butylamino)-4-phenoxy-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 413.47 g/mol, XLogP of 4.95, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminosulfanyl-5-(butylamino)-4-phenoxy-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 153349260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).