2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide

C28H33N3O6S — CID 132625085

IUPAC2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C28H33N3O6S/c1-29-28(33)25(17-21-11-7-5-8-12-21)30(19-22-13-9-6-10-14-22)27(32)20-31(38(4,34)35)24-18-23(36-2)15-16-26(24)37-3/h5-16,18,25H,17,19-20H2,1-4H3,(H,29,33)
InChIKeyBNAHNTTZYBSCRE-UHFFFAOYSA-N
MW539.65 g/mol
LogP2.86
Rot. Bonds12

About 2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide

2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132625085) has the molecular formula C28H33N3O6S and a molecular weight of 539.65 g/mol. Its IUPAC name is 2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132625085
Molecular FormulaC28H33N3O6S
Molecular Weight539.65 g/mol
Exact Mass539.21
IUPAC Name2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C28H33N3O6S/c1-29-28(33)25(17-21-11-7-5-8-12-21)30(19-22-13-9-6-10-14-22)27(32)20-31(38(4,34)35)24-18-23(36-2)15-16-26(24)37-3/h5-16,18,25H,17,19-20H2,1-4H3,(H,29,33)
InChIKeyBNAHNTTZYBSCRE-UHFFFAOYSA-N
XLogP2.86
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.65
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132627424
2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132637117
(2S)-2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100738731
2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132627426
(2S)-2-[benzyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100658061
(2R)-2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125092925
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100683905
2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132640532
(2S)-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100684999
2-[(4-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132635933
(2R)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125068259
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100634918

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide (CID 132625085) is 2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O.
What is the InChIKey of 2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is BNAHNTTZYBSCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O6S/c1-29-28(33)25(17-21-11-7-5-8-12-21)30(19-22-13-9-6-10-14-22)27(32)20-31(38(4,34)35)24-18-23(36-2)15-16-26(24)37-3/h5-16,18,25H,17,19-20H2,1-4H3,(H,29,33).
What are the key properties of 2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?
2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 539.65 g/mol, XLogP of 2.86, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132625085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).