2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]-N-prop-2-enylbenzamide

C26H26FN3O6S — CID 43899862

IUPAC2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H26FN3O6S/c1-4-15-28-26(32)19-9-5-7-11-21(19)29-25(31)17-30(22-12-8-6-10-20(22)27)37(33,34)18-13-14-23(35-2)24(16-18)36-3/h4-14,16H,1,15,17H2,2-3H3,(H,28,32)(H,29,31)
InChIKeyDDOLPSFBUCUWKU-UHFFFAOYSA-N
MW527.57 g/mol
LogP3.59
Rot. Bonds11

About 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]-N-prop-2-enylbenzamide

2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]-N-prop-2-enylbenzamide (PubChem CID 43899862) has the molecular formula C26H26FN3O6S and a molecular weight of 527.57 g/mol. Its IUPAC name is 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]-N-prop-2-enylbenzamide
PubChem CID43899862
Molecular FormulaC26H26FN3O6S
Molecular Weight527.57 g/mol
Exact Mass527.15
IUPAC Name2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H26FN3O6S/c1-4-15-28-26(32)19-9-5-7-11-21(19)29-25(31)17-30(22-12-8-6-10-20(22)27)37(33,34)18-13-14-23(35-2)24(16-18)36-3/h4-14,16H,1,15,17H2,2-3H3,(H,28,32)(H,29,31)
InChIKeyDDOLPSFBUCUWKU-UHFFFAOYSA-N
XLogP3.59
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.57
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]benzamide
CID 43900741
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-naphthalen-1-ylacetamide
CID 30259391
2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-prop-2-enylbenzamide
CID 126134629
ethyl 3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]-2-methylbenzoate
CID 43900228
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-(2-methoxyethyl)benzamide
CID 21372862
2-[[2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbenzamide
CID 30271198
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(3-fluorophenyl)acetamide
CID 30266174
N-benzyl-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide
CID 30256831
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(4-phenylmethoxyphenyl)acetamide
CID 43899643
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 43900649
N-tert-butyl-2-[[2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 30276214
N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]benzamide
CID 126121734

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]-N-prop-2-enylbenzamide?
The IUPAC name of 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]-N-prop-2-enylbenzamide (CID 43899862) is 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]-N-prop-2-enylbenzamide.
What is the SMILES notation for 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]-N-prop-2-enylbenzamide?
The canonical SMILES for 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]-N-prop-2-enylbenzamide is C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]-N-prop-2-enylbenzamide?
The InChIKey is DDOLPSFBUCUWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O6S/c1-4-15-28-26(32)19-9-5-7-11-21(19)29-25(31)17-30(22-12-8-6-10-20(22)27)37(33,34)18-13-14-23(35-2)24(16-18)36-3/h4-14,16H,1,15,17H2,2-3H3,(H,28,32)(H,29,31).
What are the key properties of 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]-N-prop-2-enylbenzamide?
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]-N-prop-2-enylbenzamide has a molecular weight of 527.57 g/mol, XLogP of 3.59, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]-N-prop-2-enylbenzamide is sourced from PubChem (CID 43899862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).