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

C25H34ClN3O4S — CID 133153789

IUPACN-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1C
InChIInChI=1S/C25H34ClN3O4S/c1-17-11-12-22(13-18(17)2)29(34(7,32)33)16-23(30)28(15-20-9-8-10-21(26)14-20)19(3)24(31)27-25(4,5)6/h8-14,19H,15-16H2,1-7H3,(H,27,31)
InChIKeyHNGFTNACVXZOMK-UHFFFAOYSA-N
MW508.08 g/mol
LogP4.05
Rot. Bonds8

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

N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide (PubChem CID 133153789) 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-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
PubChem CID133153789
Molecular FormulaC25H34ClN3O4S
Molecular Weight508.08 g/mol
Exact Mass507.20
IUPAC NameN-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1C
InChIInChI=1S/C25H34ClN3O4S/c1-17-11-12-22(13-18(17)2)29(34(7,32)33)16-23(30)28(15-20-9-8-10-21(26)14-20)19(3)24(31)27-25(4,5)6/h8-14,19H,15-16H2,1-7H3,(H,27,31)
InChIKeyHNGFTNACVXZOMK-UHFFFAOYSA-N
XLogP4.05
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.08
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 133153794
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 133153847
(2R)-N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125112022
(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125100009
2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133261689
(2R)-2-[benzyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125086842
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133153870
N-tert-butyl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132727885
(2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125104910
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 133153799
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133145897
(2R)-N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125112326

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide (CID 133153789) is N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide is Cc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1C.
What is the InChIKey of N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
The InChIKey is HNGFTNACVXZOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O4S/c1-17-11-12-22(13-18(17)2)29(34(7,32)33)16-23(30)28(15-20-9-8-10-21(26)14-20)19(3)24(31)27-25(4,5)6/h8-14,19H,15-16H2,1-7H3,(H,27,31).
What are the key properties of N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide has a molecular weight of 508.08 g/mol, XLogP of 4.05, 8 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-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 133153789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).