4-ethyl-N-[4-[(E)-N-[(4-fluorophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-3-carboxamide

C22H22FN3O3S2 — CID 17349570

IUPAC4-ethyl-N-[4-[(E)-N-[(4-fluorophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-3-carboxamide
SMILESCCc1c(C(=O)Nc2ccc(/C(C)=N/NS(=O)(=O)c3ccc(F)cc3)cc2)csc1C
InChIInChI=1S/C22H22FN3O3S2/c1-4-20-15(3)30-13-21(20)22(27)24-18-9-5-16(6-10-18)14(2)25-26-31(28,29)19-11-7-17(23)8-12-19/h5-13,26H,4H2,1-3H3,(H,24,27)/b25-14+
InChIKeyWYOPSQYNOJPTIY-AFUMVMLFSA-N
MW459.57 g/mol
LogP4.71
Rot. Bonds7

About 4-ethyl-N-[4-[(E)-N-[(4-fluorophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-3-carboxamide

4-ethyl-N-[4-[(E)-N-[(4-fluorophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-3-carboxamide (PubChem CID 17349570) has the molecular formula C22H22FN3O3S2 and a molecular weight of 459.57 g/mol. Its IUPAC name is 4-ethyl-N-[4-[(E)-N-[(4-fluorophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-3-carboxamide.

Molecular Properties

Compound Name4-ethyl-N-[4-[(E)-N-[(4-fluorophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-3-carboxamide
PubChem CID17349570
Molecular FormulaC22H22FN3O3S2
Molecular Weight459.57 g/mol
Exact Mass459.11
IUPAC Name4-ethyl-N-[4-[(E)-N-[(4-fluorophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-3-carboxamide
SMILESCCc1c(C(=O)Nc2ccc(/C(C)=N/NS(=O)(=O)c3ccc(F)cc3)cc2)csc1C
InChIInChI=1S/C22H22FN3O3S2/c1-4-20-15(3)30-13-21(20)22(27)24-18-9-5-16(6-10-18)14(2)25-26-31(28,29)19-11-7-17(23)8-12-19/h5-13,26H,4H2,1-3H3,(H,24,27)/b25-14+
InChIKeyWYOPSQYNOJPTIY-AFUMVMLFSA-N
XLogP4.71
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.71
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

2,2,2-trifluoro-N-[4-[(Z)-N-[(4-fluorophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]acetamide
CID 27522543
N-[4-[C-methyl-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]phenyl]acetamide
CID 881463
4-chloro-N-[4-[(Z)-C-methyl-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]phenyl]benzamide
CID 6287230
N-[4-[(Z)-N-(benzenesulfonamido)-C-methylcarbonimidoyl]phenyl]-4-methoxybenzamide
CID 6381588
4-ethyl-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]-5-methylthiophene-3-carboxamide
CID 135521407
N-[4-[N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide
CID 3410410
4-[(4-fluorophenyl)sulfamoyl]-N-(4-methylphenyl)benzamide
CID 2666297
N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 2982317
N-[4-[(E)-N-[(3,4-dimethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]-5-methylfuran-2-carboxamide
CID 17383355
N-[(Z)-1-[4-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino]pyridine-4-carboxamide
CID 39818795
N-[(E)-1-[4-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino]pyridine-4-carboxamide
CID 25237502
N-[4-[3-(aminomethyl)pentan-3-ylsulfamoyl]phenyl]-4-fluorobenzamide
CID 119981123

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[4-[(E)-N-[(4-fluorophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-3-carboxamide?
The IUPAC name of 4-ethyl-N-[4-[(E)-N-[(4-fluorophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-3-carboxamide (CID 17349570) is 4-ethyl-N-[4-[(E)-N-[(4-fluorophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-3-carboxamide.
What is the SMILES notation for 4-ethyl-N-[4-[(E)-N-[(4-fluorophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-3-carboxamide?
The canonical SMILES for 4-ethyl-N-[4-[(E)-N-[(4-fluorophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-3-carboxamide is CCc1c(C(=O)Nc2ccc(/C(C)=N/NS(=O)(=O)c3ccc(F)cc3)cc2)csc1C.
What is the InChIKey of 4-ethyl-N-[4-[(E)-N-[(4-fluorophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-3-carboxamide?
The InChIKey is WYOPSQYNOJPTIY-AFUMVMLFSA-N. The full InChI is InChI=1S/C22H22FN3O3S2/c1-4-20-15(3)30-13-21(20)22(27)24-18-9-5-16(6-10-18)14(2)25-26-31(28,29)19-11-7-17(23)8-12-19/h5-13,26H,4H2,1-3H3,(H,24,27)/b25-14+.
What are the key properties of 4-ethyl-N-[4-[(E)-N-[(4-fluorophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-3-carboxamide?
4-ethyl-N-[4-[(E)-N-[(4-fluorophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-3-carboxamide has a molecular weight of 459.57 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[4-[(E)-N-[(4-fluorophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-3-carboxamide is sourced from PubChem (CID 17349570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).