2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide

C26H37N3O4S — CID 132677912

IUPAC2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C26H37N3O4S/c1-7-15-27-26(31)21(5)28(17-22-10-8-9-20(4)16-22)25(30)18-29(34(6,32)33)24-13-11-23(12-14-24)19(2)3/h8-14,16,19,21H,7,15,17-18H2,1-6H3,(H,27,31)
InChIKeyGDVNOZXZAYKQMX-UHFFFAOYSA-N
MW487.67 g/mol
LogP3.83
Rot. Bonds11

About 2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide

2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide (PubChem CID 132677912) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide
PubChem CID132677912
Molecular FormulaC26H37N3O4S
Molecular Weight487.67 g/mol
Exact Mass487.25
IUPAC Name2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C26H37N3O4S/c1-7-15-27-26(31)21(5)28(17-22-10-8-9-20(4)16-22)25(30)18-29(34(6,32)33)24-13-11-23(12-14-24)19(2)3/h8-14,16,19,21H,7,15,17-18H2,1-6H3,(H,27,31)
InChIKeyGDVNOZXZAYKQMX-UHFFFAOYSA-N
XLogP3.83
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
CID 125100701
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132944683
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132683779
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide
CID 100505479
N-ethyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132669376
2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132723259
N-butyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132986732
2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide
CID 132681953
N-ethyl-2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
CID 132687871
2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132682066
2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132724333
2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132673574

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide (CID 132677912) is 2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide?
The InChIKey is GDVNOZXZAYKQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-7-15-27-26(31)21(5)28(17-22-10-8-9-20(4)16-22)25(30)18-29(34(6,32)33)24-13-11-23(12-14-24)19(2)3/h8-14,16,19,21H,7,15,17-18H2,1-6H3,(H,27,31).
What are the key properties of 2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide?
2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide has a molecular weight of 487.67 g/mol, XLogP of 3.83, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132677912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).