2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide

C24H33N3O4S — CID 132675799

IUPAC2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O
InChIInChI=1S/C24H33N3O4S/c1-6-21(24(29)25-4)26(16-15-20-12-8-7-9-13-20)23(28)17-27(32(5,30)31)22-14-10-11-18(2)19(22)3/h7-14,21H,6,15-17H2,1-5H3,(H,25,29)
InChIKeyAWWAEECSKFCMTQ-UHFFFAOYSA-N
MW459.61 g/mol
LogP2.67
Rot. Bonds10

About 2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide

2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide (PubChem CID 132675799) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is 2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
PubChem CID132675799
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC Name2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O
InChIInChI=1S/C24H33N3O4S/c1-6-21(24(29)25-4)26(16-15-20-12-8-7-9-13-20)23(28)17-27(32(5,30)31)22-14-10-11-18(2)19(22)3/h7-14,21H,6,15-17H2,1-5H3,(H,25,29)
InChIKeyAWWAEECSKFCMTQ-UHFFFAOYSA-N
XLogP2.67
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132986072
(2S)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100630196
(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100632713
2-[benzyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132943655
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100605153
(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100604340
2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132622308
(2S)-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100686247
N-tert-butyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132619648
(2R)-N-cyclohexyl-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 100608121
2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132622839
2-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132680057

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide?
The IUPAC name of 2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide (CID 132675799) is 2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide.
What is the SMILES notation for 2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide?
The canonical SMILES for 2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide is CCC(C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide?
The InChIKey is AWWAEECSKFCMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-6-21(24(29)25-4)26(16-15-20-12-8-7-9-13-20)23(28)17-27(32(5,30)31)22-14-10-11-18(2)19(22)3/h7-14,21H,6,15-17H2,1-5H3,(H,25,29).
What are the key properties of 2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide?
2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide has a molecular weight of 459.61 g/mol, XLogP of 2.67, 10 rotatable bonds, 1 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]-(2-phenylethyl)amino]-N-methylbutanamide is sourced from PubChem (CID 132675799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).