2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide

C21H27N3O4S — CID 4316415

IUPAC2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide
SMILESCc1cc(C)cc(N(CC(=O)Nc2ccccc2C(=O)NC(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C21H27N3O4S/c1-14(2)22-21(26)18-8-6-7-9-19(18)23-20(25)13-24(29(5,27)28)17-11-15(3)10-16(4)12-17/h6-12,14H,13H2,1-5H3,(H,22,26)(H,23,25)
InChIKeyWXOWIBOCTPUCKS-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.85
Rot. Bonds7

About 2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide

2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide (PubChem CID 4316415) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide
PubChem CID4316415
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide
SMILESCc1cc(C)cc(N(CC(=O)Nc2ccccc2C(=O)NC(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C21H27N3O4S/c1-14(2)22-21(26)18-8-6-7-9-19(18)23-20(25)13-24(29(5,27)28)17-11-15(3)10-16(4)12-17/h6-12,14H,13H2,1-5H3,(H,22,26)(H,23,25)
InChIKeyWXOWIBOCTPUCKS-UHFFFAOYSA-N
XLogP2.85
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide
CID 1320723
2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide
CID 126415485
2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide
CID 126034892
2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-[(1R)-1-phenylethyl]benzamide
CID 125052952
2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-[(1S)-1-phenylethyl]benzamide
CID 100608134
2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 126126843
2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propan-2-ylbenzamide
CID 21367609
N-[(2S)-butan-2-yl]-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]benzamide
CID 126154518
N-[(2S)-butan-2-yl]-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]benzamide
CID 126118433
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126125465
N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]benzamide
CID 2193587
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]amino]-N-propan-2-ylbenzamide
CID 126032018

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide?
The IUPAC name of 2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide (CID 4316415) is 2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide?
The canonical SMILES for 2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide is Cc1cc(C)cc(N(CC(=O)Nc2ccccc2C(=O)NC(C)C)S(C)(=O)=O)c1.
What is the InChIKey of 2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide?
The InChIKey is WXOWIBOCTPUCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-14(2)22-21(26)18-8-6-7-9-19(18)23-20(25)13-24(29(5,27)28)17-11-15(3)10-16(4)12-17/h6-12,14H,13H2,1-5H3,(H,22,26)(H,23,25).
What are the key properties of 2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide?
2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide has a molecular weight of 417.53 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 4316415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).