N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide

C25H34ClN3O4S — CID 133153847

IUPACN-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C25H34ClN3O4S/c1-7-19-11-13-22(14-12-19)29(34(6,32)33)17-23(30)28(16-20-9-8-10-21(26)15-20)18(2)24(31)27-25(3,4)5/h8-15,18H,7,16-17H2,1-6H3,(H,27,31)
InChIKeyJJFNPUGVAVFIIJ-UHFFFAOYSA-N
MW508.08 g/mol
LogP4.00
Rot. Bonds9

About N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide

N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide (PubChem CID 133153847) has the molecular formula C25H34ClN3O4S and a molecular weight of 508.08 g/mol. Its IUPAC name is N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
PubChem CID133153847
Molecular FormulaC25H34ClN3O4S
Molecular Weight508.08 g/mol
Exact Mass507.20
IUPAC NameN-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C25H34ClN3O4S/c1-7-19-11-13-22(14-12-19)29(34(6,32)33)17-23(30)28(16-20-9-8-10-21(26)15-20)18(2)24(31)27-25(3,4)5/h8-15,18H,7,16-17H2,1-6H3,(H,27,31)
InChIKeyJJFNPUGVAVFIIJ-UHFFFAOYSA-N
XLogP4.00
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.08
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 133153794
(2R)-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125065690
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133153841
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 133153789
2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 132723303
2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133204989
(2R)-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125098343
(2R)-N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125112022
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133153870
(2R)-2-[(4-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125110406
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132622440
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 133153799

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide (CID 133153847) is N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide is CCc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1.
What is the InChIKey of N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
The InChIKey is JJFNPUGVAVFIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O4S/c1-7-19-11-13-22(14-12-19)29(34(6,32)33)17-23(30)28(16-20-9-8-10-21(26)15-20)18(2)24(31)27-25(3,4)5/h8-15,18H,7,16-17H2,1-6H3,(H,27,31).
What are the key properties of N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide has a molecular weight of 508.08 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 133153847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).