2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-tert-butylpropanamide

C25H33N3O5S — CID 132984596

IUPAC2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-tert-butylpropanamide
SMILESCC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C25H33N3O5S/c1-18(24(31)26-25(3,4)5)27(16-20-11-8-7-9-12-20)23(30)17-28(34(6,32)33)22-14-10-13-21(15-22)19(2)29/h7-15,18H,16-17H2,1-6H3,(H,26,31)
InChIKeyCVIHGMIEHOKBBM-UHFFFAOYSA-N
MW487.62 g/mol
LogP2.99
Rot. Bonds9

About 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-tert-butylpropanamide

2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-tert-butylpropanamide (PubChem CID 132984596) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-tert-butylpropanamide
PubChem CID132984596
Molecular FormulaC25H33N3O5S
Molecular Weight487.62 g/mol
Exact Mass487.21
IUPAC Name2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-tert-butylpropanamide
SMILESCC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C25H33N3O5S/c1-18(24(31)26-25(3,4)5)27(16-20-11-8-7-9-12-20)23(30)17-28(34(6,32)33)22-14-10-13-21(15-22)19(2)29/h7-15,18H,16-17H2,1-6H3,(H,26,31)
InChIKeyCVIHGMIEHOKBBM-UHFFFAOYSA-N
XLogP2.99
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-cyclohexylpropanamide
CID 125056368
(2R)-2-[benzyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125086842
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133145897
2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133192955
2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 132723303
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100739706
(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125052825
2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 132987057
(2R)-2-[(3-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125104885
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125071870
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132735759
2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132726991

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-tert-butylpropanamide?
The IUPAC name of 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-tert-butylpropanamide (CID 132984596) is 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-tert-butylpropanamide is CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1.
What is the InChIKey of 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-tert-butylpropanamide?
The InChIKey is CVIHGMIEHOKBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-18(24(31)26-25(3,4)5)27(16-20-11-8-7-9-12-20)23(30)17-28(34(6,32)33)22-14-10-13-21(15-22)19(2)29/h7-15,18H,16-17H2,1-6H3,(H,26,31).
What are the key properties of 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-tert-butylpropanamide?
2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-tert-butylpropanamide has a molecular weight of 487.62 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-benzylamino]-N-tert-butylpropanamide is sourced from PubChem (CID 132984596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).