2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide

C25H33Cl2N3O4S — CID 132736524

IUPAC2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C25H33Cl2N3O4S/c1-6-23(25(32)28-14-17(2)3)29(15-19-9-7-8-10-21(19)26)24(31)16-30(35(5,33)34)20-12-11-18(4)22(27)13-20/h7-13,17,23H,6,14-16H2,1-5H3,(H,28,32)
InChIKeyFNLCUGXWFKGSGI-UHFFFAOYSA-N
MW542.53 g/mol
LogP4.65
Rot. Bonds11

About 2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide

2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132736524) has the molecular formula C25H33Cl2N3O4S and a molecular weight of 542.53 g/mol. Its IUPAC name is 2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID132736524
Molecular FormulaC25H33Cl2N3O4S
Molecular Weight542.53 g/mol
Exact Mass541.16
IUPAC Name2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C25H33Cl2N3O4S/c1-6-23(25(32)28-14-17(2)3)29(15-19-9-7-8-10-21(19)26)24(31)16-30(35(5,33)34)20-12-11-18(4)22(27)13-20/h7-13,17,23H,6,14-16H2,1-5H3,(H,28,32)
InChIKeyFNLCUGXWFKGSGI-UHFFFAOYSA-N
XLogP4.65
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.53
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132684393
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132744822
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132679012
2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132732634
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100658604
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132679909
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 125073345
2-[(2-chlorophenyl)methyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide
CID 132738423
(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100567684
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-benzylamino]-N-(2-methylpropyl)butanamide
CID 132743260
2-[(2-chlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132944738
2-[(2-chlorophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132682975

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide (CID 132736524) is 2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is FNLCUGXWFKGSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33Cl2N3O4S/c1-6-23(25(32)28-14-17(2)3)29(15-19-9-7-8-10-21(19)26)24(31)16-30(35(5,33)34)20-12-11-18(4)22(27)13-20/h7-13,17,23H,6,14-16H2,1-5H3,(H,28,32).
What are the key properties of 2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 542.53 g/mol, XLogP of 4.65, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132736524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).