2-[benzyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide

C29H35N3O5S — CID 132685644

IUPAC2-[benzyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C29H35N3O5S/c1-4-19-30-29(34)23(2)31(20-24-11-7-5-8-12-24)28(33)21-32(38(3,35)36)26-15-17-27(18-16-26)37-22-25-13-9-6-10-14-25/h5-18,23H,4,19-22H2,1-3H3,(H,30,34)
InChIKeyLVDOBGCNBQGMSZ-UHFFFAOYSA-N
MW537.68 g/mol
LogP3.98
Rot. Bonds13

About 2-[benzyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide

2-[benzyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide (PubChem CID 132685644) has the molecular formula C29H35N3O5S and a molecular weight of 537.68 g/mol. Its IUPAC name is 2-[benzyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide
PubChem CID132685644
Molecular FormulaC29H35N3O5S
Molecular Weight537.68 g/mol
Exact Mass537.23
IUPAC Name2-[benzyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C29H35N3O5S/c1-4-19-30-29(34)23(2)31(20-24-11-7-5-8-12-24)28(33)21-32(38(3,35)36)26-15-17-27(18-16-26)37-22-25-13-9-6-10-14-25/h5-18,23H,4,19-22H2,1-3H3,(H,30,34)
InChIKeyLVDOBGCNBQGMSZ-UHFFFAOYSA-N
XLogP3.98
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.68
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-ethylpropanamide
CID 132683466
2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide
CID 132695821
2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide
CID 132638404
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide
CID 100507162
2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132676228
2-[benzyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132669333
2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211771
(2R)-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylbutanamide
CID 100560887
2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylbutanamide
CID 132690452
(2S)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-methylpropanamide
CID 100651197
2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-methylpropanamide
CID 132633394
2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132674229

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[benzyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide (CID 132685644) is 2-[benzyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[benzyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide?
The InChIKey is LVDOBGCNBQGMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O5S/c1-4-19-30-29(34)23(2)31(20-24-11-7-5-8-12-24)28(33)21-32(38(3,35)36)26-15-17-27(18-16-26)37-22-25-13-9-6-10-14-25/h5-18,23H,4,19-22H2,1-3H3,(H,30,34).
What are the key properties of 2-[benzyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide?
2-[benzyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide has a molecular weight of 537.68 g/mol, XLogP of 3.98, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132685644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).