3-(anilinosulfonimidoyl)-5-(butylamino)-4-phenoxy-N-(3,3,3-trifluoropropyl)benzamide

C26H29F3N4O3S — CID 171512972

IUPAC3-(anilinosulfonimidoyl)-5-(butylamino)-4-phenoxy-N-(3,3,3-trifluoropropyl)benzamide
SMILES[H]N=S(=O)(Nc1ccccc1)c1cc(C(=O)NCCC(F)(F)F)cc(NCCCC)c1Oc1ccccc1
InChIInChI=1S/C26H29F3N4O3S/c1-2-3-15-31-22-17-19(25(34)32-16-14-26(27,28)29)18-23(24(22)36-21-12-8-5-9-13-21)37(30,35)33-20-10-6-4-7-11-20/h4-13,17-18,31H,2-3,14-16H2,1H3,(H,32,34)(H2,30,33,35)
InChIKeyBYROSINBWWIBRR-UHFFFAOYSA-N
MW534.60 g/mol
LogP6.81
Rot. Bonds12

About 3-(anilinosulfonimidoyl)-5-(butylamino)-4-phenoxy-N-(3,3,3-trifluoropropyl)benzamide

3-(anilinosulfonimidoyl)-5-(butylamino)-4-phenoxy-N-(3,3,3-trifluoropropyl)benzamide (PubChem CID 171512972) has the molecular formula C26H29F3N4O3S and a molecular weight of 534.60 g/mol. Its IUPAC name is 3-(anilinosulfonimidoyl)-5-(butylamino)-4-phenoxy-N-(3,3,3-trifluoropropyl)benzamide.

Molecular Properties

Compound Name3-(anilinosulfonimidoyl)-5-(butylamino)-4-phenoxy-N-(3,3,3-trifluoropropyl)benzamide
PubChem CID171512972
Molecular FormulaC26H29F3N4O3S
Molecular Weight534.60 g/mol
Exact Mass534.19
IUPAC Name3-(anilinosulfonimidoyl)-5-(butylamino)-4-phenoxy-N-(3,3,3-trifluoropropyl)benzamide
SMILES[H]N=S(=O)(Nc1ccccc1)c1cc(C(=O)NCCC(F)(F)F)cc(NCCCC)c1Oc1ccccc1
InChIInChI=1S/C26H29F3N4O3S/c1-2-3-15-31-22-17-19(25(34)32-16-14-26(27,28)29)18-23(24(22)36-21-12-8-5-9-13-21)37(30,35)33-20-10-6-4-7-11-20/h4-13,17-18,31H,2-3,14-16H2,1H3,(H,32,34)(H2,30,33,35)
InChIKeyBYROSINBWWIBRR-UHFFFAOYSA-N
XLogP6.81
TPSA103.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.60
LogP ≤ 56.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(anilinosulfonimidoyl)-5-(butylamino)-4-phenoxy-N-(3,3,3-trifluoropropyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(anilinosulfonimidoyl)-5-(butylamino)-4-phenoxy-N-(3,3,3-trifluoropropyl)benzamide?
The IUPAC name of 3-(anilinosulfonimidoyl)-5-(butylamino)-4-phenoxy-N-(3,3,3-trifluoropropyl)benzamide (CID 171512972) is 3-(anilinosulfonimidoyl)-5-(butylamino)-4-phenoxy-N-(3,3,3-trifluoropropyl)benzamide.
What is the SMILES notation for 3-(anilinosulfonimidoyl)-5-(butylamino)-4-phenoxy-N-(3,3,3-trifluoropropyl)benzamide?
The canonical SMILES for 3-(anilinosulfonimidoyl)-5-(butylamino)-4-phenoxy-N-(3,3,3-trifluoropropyl)benzamide is [H]N=S(=O)(Nc1ccccc1)c1cc(C(=O)NCCC(F)(F)F)cc(NCCCC)c1Oc1ccccc1.
What is the InChIKey of 3-(anilinosulfonimidoyl)-5-(butylamino)-4-phenoxy-N-(3,3,3-trifluoropropyl)benzamide?
The InChIKey is BYROSINBWWIBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O3S/c1-2-3-15-31-22-17-19(25(34)32-16-14-26(27,28)29)18-23(24(22)36-21-12-8-5-9-13-21)37(30,35)33-20-10-6-4-7-11-20/h4-13,17-18,31H,2-3,14-16H2,1H3,(H,32,34)(H2,30,33,35).
What are the key properties of 3-(anilinosulfonimidoyl)-5-(butylamino)-4-phenoxy-N-(3,3,3-trifluoropropyl)benzamide?
3-(anilinosulfonimidoyl)-5-(butylamino)-4-phenoxy-N-(3,3,3-trifluoropropyl)benzamide has a molecular weight of 534.60 g/mol, XLogP of 6.81, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(anilinosulfonimidoyl)-5-(butylamino)-4-phenoxy-N-(3,3,3-trifluoropropyl)benzamide is sourced from PubChem (CID 171512972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).