N-butyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]benzamide

C26H28FN3O4S — CID 126276494

IUPACN-butyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]benzamide
SMILESCCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H28FN3O4S/c1-3-4-17-28-26(32)23-7-5-6-8-24(23)29-25(31)18-30(21-13-9-19(2)10-14-21)35(33,34)22-15-11-20(27)12-16-22/h5-16H,3-4,17-18H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyPIJZWBKSGWDEHT-UHFFFAOYSA-N
MW497.59 g/mol
LogP4.50
Rot. Bonds10

About N-butyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]benzamide

N-butyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]benzamide (PubChem CID 126276494) has the molecular formula C26H28FN3O4S and a molecular weight of 497.59 g/mol. Its IUPAC name is N-butyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]benzamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]benzamide
PubChem CID126276494
Molecular FormulaC26H28FN3O4S
Molecular Weight497.59 g/mol
Exact Mass497.18
IUPAC NameN-butyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]benzamide
SMILESCCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H28FN3O4S/c1-3-4-17-28-26(32)23-7-5-6-8-24(23)29-25(31)18-30(21-13-9-19(2)10-14-21)35(33,34)22-15-11-20(27)12-16-22/h5-16H,3-4,17-18H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyPIJZWBKSGWDEHT-UHFFFAOYSA-N
XLogP4.50
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]benzamide
CID 2301813
N-butyl-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]benzamide
CID 21372544
2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126120794
N-benzyl-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126032362
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butylbenzamide
CID 126274705
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]amino]-N-butylbenzamide
CID 21371714
N-butyl-2-[[2-[4-(dimethylsulfamoyl)-N-methylsulfonylanilino]acetyl]amino]benzamide
CID 30271289
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]-N-(2-phenylethyl)benzamide
CID 126123123
2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1339403
N-(2-ethoxyphenyl)-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1095185
2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbenzamide
CID 126323475
2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide
CID 126034892

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]benzamide?
The IUPAC name of N-butyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]benzamide (CID 126276494) is N-butyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]benzamide.
What is the SMILES notation for N-butyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]benzamide?
The canonical SMILES for N-butyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]benzamide is CCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-butyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]benzamide?
The InChIKey is PIJZWBKSGWDEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O4S/c1-3-4-17-28-26(32)23-7-5-6-8-24(23)29-25(31)18-30(21-13-9-19(2)10-14-21)35(33,34)22-15-11-20(27)12-16-22/h5-16H,3-4,17-18H2,1-2H3,(H,28,32)(H,29,31).
What are the key properties of N-butyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]benzamide?
N-butyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]benzamide has a molecular weight of 497.59 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]benzamide is sourced from PubChem (CID 126276494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).