3-[(2-fluoroanilino)methylamino]-N-phenyl-4-thiophen-3-ylbenzenesulfonamide

C23H20FN3O2S2 — CID 123356027

IUPAC3-[(2-fluoroanilino)methylamino]-N-phenyl-4-thiophen-3-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccccc1)c1ccc(-c2ccsc2)c(NCNc2ccccc2F)c1
InChIInChI=1S/C23H20FN3O2S2/c24-21-8-4-5-9-22(21)25-16-26-23-14-19(10-11-20(23)17-12-13-30-15-17)31(28,29)27-18-6-2-1-3-7-18/h1-15,25-27H,16H2
InChIKeyUXLRXIQFRCRWQC-UHFFFAOYSA-N
MW453.56 g/mol
LogP5.84
Rot. Bonds8

About 3-[(2-fluoroanilino)methylamino]-N-phenyl-4-thiophen-3-ylbenzenesulfonamide

3-[(2-fluoroanilino)methylamino]-N-phenyl-4-thiophen-3-ylbenzenesulfonamide (PubChem CID 123356027) has the molecular formula C23H20FN3O2S2 and a molecular weight of 453.56 g/mol. Its IUPAC name is 3-[(2-fluoroanilino)methylamino]-N-phenyl-4-thiophen-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(2-fluoroanilino)methylamino]-N-phenyl-4-thiophen-3-ylbenzenesulfonamide
PubChem CID123356027
Molecular FormulaC23H20FN3O2S2
Molecular Weight453.56 g/mol
Exact Mass453.10
IUPAC Name3-[(2-fluoroanilino)methylamino]-N-phenyl-4-thiophen-3-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccccc1)c1ccc(-c2ccsc2)c(NCNc2ccccc2F)c1
InChIInChI=1S/C23H20FN3O2S2/c24-21-8-4-5-9-22(21)25-16-26-23-14-19(10-11-20(23)17-12-13-30-15-17)31(28,29)27-18-6-2-1-3-7-18/h1-15,25-27H,16H2
InChIKeyUXLRXIQFRCRWQC-UHFFFAOYSA-N
XLogP5.84
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.56
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[5-(phenylsulfamoyl)-2-thiophen-3-ylphenyl]-3-(3-propan-2-ylphenyl)urea
CID 137483089
4-fluoro-3-methyl-N-[(2-thiophen-3-ylphenyl)methyl]benzenesulfonamide
CID 71809982
1-[5-(2-hydroxyethylsulfamoyl)-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90101439
3-amino-4-ethyl-N-(2-fluorophenyl)benzenesulfonamide
CID 43257631
2-fluoro-N-[2-fluoro-4-(phenylsulfamoyl)phenyl]benzamide
CID 18893255
N-(2-fluorophenyl)-2-[6-[2-fluoro-3-[(2-thiophen-3-yl-3H-benzimidazol-5-yl)sulfonylamino]phenyl]pyrazin-2-yl]-3H-benzimidazole-5-sulfonamide
CID 123389283
N-(2-fluorophenyl)-3,4-dimethylbenzenesulfonamide
CID 17377370
5-[(2-fluorophenyl)sulfamoyl]-2-iodobenzoic acid
CID 103962204
3-cyano-4-fluoro-N-thiophen-3-ylbenzenesulfonamide
CID 66354770
4-(benzenesulfonamido)-N-phenylbenzenesulfonamide
CID 1333712
2-fluoroethanamine;N-phenylbenzenesulfonamide
CID 175323476
N,3-diphenylbenzenesulfonamide
CID 54513984

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoroanilino)methylamino]-N-phenyl-4-thiophen-3-ylbenzenesulfonamide?
The IUPAC name of 3-[(2-fluoroanilino)methylamino]-N-phenyl-4-thiophen-3-ylbenzenesulfonamide (CID 123356027) is 3-[(2-fluoroanilino)methylamino]-N-phenyl-4-thiophen-3-ylbenzenesulfonamide.
What is the SMILES notation for 3-[(2-fluoroanilino)methylamino]-N-phenyl-4-thiophen-3-ylbenzenesulfonamide?
The canonical SMILES for 3-[(2-fluoroanilino)methylamino]-N-phenyl-4-thiophen-3-ylbenzenesulfonamide is O=S(=O)(Nc1ccccc1)c1ccc(-c2ccsc2)c(NCNc2ccccc2F)c1.
What is the InChIKey of 3-[(2-fluoroanilino)methylamino]-N-phenyl-4-thiophen-3-ylbenzenesulfonamide?
The InChIKey is UXLRXIQFRCRWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2S2/c24-21-8-4-5-9-22(21)25-16-26-23-14-19(10-11-20(23)17-12-13-30-15-17)31(28,29)27-18-6-2-1-3-7-18/h1-15,25-27H,16H2.
What are the key properties of 3-[(2-fluoroanilino)methylamino]-N-phenyl-4-thiophen-3-ylbenzenesulfonamide?
3-[(2-fluoroanilino)methylamino]-N-phenyl-4-thiophen-3-ylbenzenesulfonamide has a molecular weight of 453.56 g/mol, XLogP of 5.84, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoroanilino)methylamino]-N-phenyl-4-thiophen-3-ylbenzenesulfonamide is sourced from PubChem (CID 123356027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).