2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide

C23H29Cl2N3O4S — CID 132682188

IUPAC2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)C(C)C(=O)NC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C23H29Cl2N3O4S/c1-15(2)26-23(30)17(4)27(13-18-8-9-19(24)12-21(18)25)22(29)14-28(33(5,31)32)20-10-6-16(3)7-11-20/h6-12,15,17H,13-14H2,1-5H3,(H,26,30)
InChIKeyCACJZOALMYFTHE-UHFFFAOYSA-N
MW514.48 g/mol
LogP4.01
Rot. Bonds9

About 2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide

2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 132682188) has the molecular formula C23H29Cl2N3O4S and a molecular weight of 514.48 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
PubChem CID132682188
Molecular FormulaC23H29Cl2N3O4S
Molecular Weight514.48 g/mol
Exact Mass513.13
IUPAC Name2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)C(C)C(=O)NC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C23H29Cl2N3O4S/c1-15(2)26-23(30)17(4)27(13-18-8-9-19(24)12-21(18)25)22(29)14-28(33(5,31)32)20-10-6-16(3)7-11-20/h6-12,15,17H,13-14H2,1-5H3,(H,26,30)
InChIKeyCACJZOALMYFTHE-UHFFFAOYSA-N
XLogP4.01
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.48
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125051041
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100693429
2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132679936
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100692749
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125047150
2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132679950
N-[(2,4-dichlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100696955
(2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100695006
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100695401
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100693345
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 100578447
(2R)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125048005

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide (CID 132682188) is 2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide is Cc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)C(C)C(=O)NC(C)C)S(C)(=O)=O)cc1.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is CACJZOALMYFTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2N3O4S/c1-15(2)26-23(30)17(4)27(13-18-8-9-19(24)12-21(18)25)22(29)14-28(33(5,31)32)20-10-6-16(3)7-11-20/h6-12,15,17H,13-14H2,1-5H3,(H,26,30).
What are the key properties of 2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 514.48 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 132682188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).