2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide

C26H29N3O4S — CID 126126843

IUPAC2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
SMILESCc1ccc(N(CC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C26H29N3O4S/c1-18-14-15-22(16-19(18)2)29(34(4,32)33)17-25(30)28-24-13-9-8-12-23(24)26(31)27-20(3)21-10-6-5-7-11-21/h5-16,20H,17H2,1-4H3,(H,27,31)(H,28,30)/t20-/m0/s1
InChIKeyWFWZQXHWSCWFNL-FQEVSTJZSA-N
MW479.60 g/mol
LogP4.20
Rot. Bonds8

About 2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide

2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 126126843) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
PubChem CID126126843
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
SMILESCc1ccc(N(CC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C26H29N3O4S/c1-18-14-15-22(16-19(18)2)29(34(4,32)33)17-25(30)28-24-13-9-8-12-23(24)26(31)27-20(3)21-10-6-5-7-11-21/h5-16,20H,17H2,1-4H3,(H,27,31)(H,28,30)/t20-/m0/s1
InChIKeyWFWZQXHWSCWFNL-FQEVSTJZSA-N
XLogP4.20
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126125465
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(1-phenylethyl)acetamide
CID 75627878
2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 126128608
2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 126132729
2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126132732
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 126118406
2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide
CID 17201173
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126182722
2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide
CID 1320723
2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-[(1S)-1-phenylethyl]benzamide
CID 100608134
2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-[(1R)-1-phenylethyl]benzamide
CID 125052952
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 2430647

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of 2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide (CID 126126843) is 2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for 2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for 2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide is Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)S(C)(=O)=O)cc1C.
What is the InChIKey of 2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is WFWZQXHWSCWFNL-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-18-14-15-22(16-19(18)2)29(34(4,32)33)17-25(30)28-24-13-9-8-12-23(24)26(31)27-20(3)21-10-6-5-7-11-21/h5-16,20H,17H2,1-4H3,(H,27,31)(H,28,30)/t20-/m0/s1.
What are the key properties of 2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 479.60 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 126126843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).