4-[(Z)-N-[2-chloro-5-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide

C20H17ClF3N3O3S — CID 6090509

IUPAC4-[(Z)-N-[2-chloro-5-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide
SMILESC/C(=N/Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C20H17ClF3N3O3S/c1-13(26-27-19-11-15(20(22,23)24)6-9-18(19)21)14-4-7-17(8-5-14)31(28,29)25-12-16-3-2-10-30-16/h2-11,25,27H,12H2,1H3/b26-13-
InChIKeyXAVMNKGLZYZLRB-ZMFRSBBQSA-N
MW471.89 g/mol
LogP5.27
Rot. Bonds7

About 4-[(Z)-N-[2-chloro-5-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide

4-[(Z)-N-[2-chloro-5-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide (PubChem CID 6090509) has the molecular formula C20H17ClF3N3O3S and a molecular weight of 471.89 g/mol. Its IUPAC name is 4-[(Z)-N-[2-chloro-5-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(Z)-N-[2-chloro-5-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide
PubChem CID6090509
Molecular FormulaC20H17ClF3N3O3S
Molecular Weight471.89 g/mol
Exact Mass471.06
IUPAC Name4-[(Z)-N-[2-chloro-5-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide
SMILESC/C(=N/Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C20H17ClF3N3O3S/c1-13(26-27-19-11-15(20(22,23)24)6-9-18(19)21)14-4-7-17(8-5-14)31(28,29)25-12-16-3-2-10-30-16/h2-11,25,27H,12H2,1H3/b26-13-
InChIKeyXAVMNKGLZYZLRB-ZMFRSBBQSA-N
XLogP5.27
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.89
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2Z)-2-[1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid
CID 6303601
2-chloro-N-(1-phenylethylideneamino)-5-(trifluoromethyl)aniline
CID 3312956
tert-butyl N-[(E)-1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylideneamino]carbamate
CID 42996807
3,4-dichloro-N-(furan-2-ylmethyl)benzenesulfonamide
CID 738690
N-[3-(furan-2-ylmethylsulfamoyl)phenyl]-4-(trifluoromethyl)benzamide
CID 24639746
N-(2-chloro-4-methylphenyl)-4-(furan-2-ylmethylsulfamoyl)benzamide
CID 4789763
4-[(Z)-N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 29354790
4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylideneamino]benzamide
CID 16553513
2-oxopropyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 3292841
N-(3-chloro-2-fluorophenyl)-4-(furan-2-ylmethylsulfamoyl)benzamide
CID 9146107
N-[(Z)-1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6218263
4-[N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 4844536

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-N-[2-chloro-5-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-[(Z)-N-[2-chloro-5-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide (CID 6090509) is 4-[(Z)-N-[2-chloro-5-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-[(Z)-N-[2-chloro-5-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-[(Z)-N-[2-chloro-5-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide is C/C(=N/Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(S(=O)(=O)NCc2ccco2)cc1.
What is the InChIKey of 4-[(Z)-N-[2-chloro-5-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide?
The InChIKey is XAVMNKGLZYZLRB-ZMFRSBBQSA-N. The full InChI is InChI=1S/C20H17ClF3N3O3S/c1-13(26-27-19-11-15(20(22,23)24)6-9-18(19)21)14-4-7-17(8-5-14)31(28,29)25-12-16-3-2-10-30-16/h2-11,25,27H,12H2,1H3/b26-13-.
What are the key properties of 4-[(Z)-N-[2-chloro-5-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide?
4-[(Z)-N-[2-chloro-5-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide has a molecular weight of 471.89 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-N-[2-chloro-5-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 6090509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).