4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-ethyl-N-(4-fluorophenyl)benzamide

C22H18FN3O3S — CID 55520252

IUPAC4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-ethyl-N-(4-fluorophenyl)benzamide
SMILESCCN(C(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H18FN3O3S/c1-2-26(18-13-9-16(23)10-14-18)22(27)15-7-11-17(12-8-15)24-21-19-5-3-4-6-20(19)30(28,29)25-21/h3-14H,2H2,1H3,(H,24,25)
InChIKeyNFXDEOHQPNAQKN-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.05
Rot. Bonds4

About 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-ethyl-N-(4-fluorophenyl)benzamide

4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-ethyl-N-(4-fluorophenyl)benzamide (PubChem CID 55520252) has the molecular formula C22H18FN3O3S and a molecular weight of 423.47 g/mol. Its IUPAC name is 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-ethyl-N-(4-fluorophenyl)benzamide.

Molecular Properties

Compound Name4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-ethyl-N-(4-fluorophenyl)benzamide
PubChem CID55520252
Molecular FormulaC22H18FN3O3S
Molecular Weight423.47 g/mol
Exact Mass423.11
IUPAC Name4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-ethyl-N-(4-fluorophenyl)benzamide
SMILESCCN(C(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H18FN3O3S/c1-2-26(18-13-9-16(23)10-14-18)22(27)15-7-11-17(12-8-15)24-21-19-5-3-4-6-20(19)30(28,29)25-21/h3-14H,2H2,1H3,(H,24,25)
InChIKeyNFXDEOHQPNAQKN-UHFFFAOYSA-N
XLogP4.05
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 1106330
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4-(Benzenesulfonyl-methyl-amino)-N-(4-methyl-benzyl)-benzamide
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3-[cyclohexyl(methyl)sulfamoyl]-N-(4-ethylphenyl)-4-fluorobenzamide
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N-(3,4-difluorophenyl)-3-{[ethyl(phenyl)amino]sulfonyl}-4-fluorobenzamide
CID 4079769
N-[2-(4-fluorophenyl)ethyl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 4571992
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CID 24981770
N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 24982718
3-carbamimidoyl-N-[(2R)-3-methyl-1-oxo-1-[4-(2-sulfamoylphenyl)anilino]butan-2-yl]benzamide
CID 44330907
3-carbamimidoyl-N-[(2S)-3-methyl-1-oxo-1-[4-(2-sulfamoylphenyl)anilino]butan-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-ethyl-N-(4-fluorophenyl)benzamide?
The IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-ethyl-N-(4-fluorophenyl)benzamide (CID 55520252) is 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-ethyl-N-(4-fluorophenyl)benzamide.
What is the SMILES notation for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-ethyl-N-(4-fluorophenyl)benzamide?
The canonical SMILES for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-ethyl-N-(4-fluorophenyl)benzamide is CCN(C(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-ethyl-N-(4-fluorophenyl)benzamide?
The InChIKey is NFXDEOHQPNAQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3S/c1-2-26(18-13-9-16(23)10-14-18)22(27)15-7-11-17(12-8-15)24-21-19-5-3-4-6-20(19)30(28,29)25-21/h3-14H,2H2,1H3,(H,24,25).
What are the key properties of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-ethyl-N-(4-fluorophenyl)benzamide?
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-ethyl-N-(4-fluorophenyl)benzamide has a molecular weight of 423.47 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-ethyl-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 55520252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).