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

C25H34ClN3O4S — CID 132727901

IUPACN-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C25H34ClN3O4S/c1-17-8-13-22(18(2)14-17)29(34(7,32)33)16-23(30)28(15-20-9-11-21(26)12-10-20)19(3)24(31)27-25(4,5)6/h8-14,19H,15-16H2,1-7H3,(H,27,31)
InChIKeyODWSJONJFKEJJJ-UHFFFAOYSA-N
MW508.08 g/mol
LogP4.05
Rot. Bonds8

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

N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide (PubChem CID 132727901) has the molecular formula C25H34ClN3O4S and a molecular weight of 508.08 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
PubChem CID132727901
Molecular FormulaC25H34ClN3O4S
Molecular Weight508.08 g/mol
Exact Mass507.20
IUPAC NameN-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C25H34ClN3O4S/c1-17-8-13-22(18(2)14-17)29(34(7,32)33)16-23(30)28(15-20-9-11-21(26)12-10-20)19(3)24(31)27-25(4,5)6/h8-14,19H,15-16H2,1-7H3,(H,27,31)
InChIKeyODWSJONJFKEJJJ-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

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Related Compounds

(2R)-N-tert-butyl-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125061561
(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 125105528
N-tert-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132733274
N-tert-butyl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132727885
N-tert-butyl-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132747913
N-tert-butyl-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133145634
2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132985440
(2R)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125082179
N-tert-butyl-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132985689
(2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125068821
N-tert-butyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132737184
N-tert-butyl-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147547

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide (CID 132727901) is N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide is Cc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O)c(C)c1.
What is the InChIKey of N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
The InChIKey is ODWSJONJFKEJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O4S/c1-17-8-13-22(18(2)14-17)29(34(7,32)33)16-23(30)28(15-20-9-11-21(26)12-10-20)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-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-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-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132727901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).