2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-prop-2-enylbenzamide

C21H25N3O4S — CID 126134836

IUPAC2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C)c1C)S(C)(=O)=O
InChIInChI=1S/C21H25N3O4S/c1-5-13-22-21(26)17-10-6-7-11-18(17)23-20(25)14-24(29(4,27)28)19-12-8-9-15(2)16(19)3/h5-12H,1,13-14H2,2-4H3,(H,22,26)(H,23,25)
InChIKeyFIVNCZVAJUTPGP-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.62
Rot. Bonds8

About 2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-prop-2-enylbenzamide

2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-prop-2-enylbenzamide (PubChem CID 126134836) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-prop-2-enylbenzamide
PubChem CID126134836
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C)c1C)S(C)(=O)=O
InChIInChI=1S/C21H25N3O4S/c1-5-13-22-21(26)17-10-6-7-11-18(17)23-20(25)14-24(29(4,27)28)19-12-8-9-15(2)16(19)3/h5-12H,1,13-14H2,2-4H3,(H,22,26)(H,23,25)
InChIKeyFIVNCZVAJUTPGP-UHFFFAOYSA-N
XLogP2.62
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-prop-2-enylbenzamide
CID 2194495
2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-prop-2-enylbenzamide
CID 126134629
2-(2,3-dimethyl-N-methylsulfonylanilino)-N-(2,3-dimethylphenyl)acetamide
CID 3383232
2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126132732
2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 126132729
N-tert-butyl-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide
CID 100512833
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]amino]-N-prop-2-enylbenzamide
CID 126129090
2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbenzamide
CID 21371690
2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]amino]-N-butylbenzamide
CID 21372461
N-[(2S)-butan-2-yl]-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]benzamide
CID 126118433
2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbenzamide
CID 21372752
N-(2,3-dimethylphenyl)-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide
CID 30262005

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-prop-2-enylbenzamide?
The IUPAC name of 2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-prop-2-enylbenzamide (CID 126134836) is 2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-prop-2-enylbenzamide.
What is the SMILES notation for 2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-prop-2-enylbenzamide?
The canonical SMILES for 2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-prop-2-enylbenzamide is C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C)c1C)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-prop-2-enylbenzamide?
The InChIKey is FIVNCZVAJUTPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-5-13-22-21(26)17-10-6-7-11-18(17)23-20(25)14-24(29(4,27)28)19-12-8-9-15(2)16(19)3/h5-12H,1,13-14H2,2-4H3,(H,22,26)(H,23,25).
What are the key properties of 2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-prop-2-enylbenzamide?
2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-prop-2-enylbenzamide has a molecular weight of 415.52 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-prop-2-enylbenzamide is sourced from PubChem (CID 126134836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).