2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide

C21H25Cl2N3O4S — CID 132677785

IUPAC2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O
InChIInChI=1S/C21H25Cl2N3O4S/c1-14-5-8-17(9-6-14)26(31(4,29)30)13-20(27)25(15(2)21(28)24-3)12-16-7-10-18(22)19(23)11-16/h5-11,15H,12-13H2,1-4H3,(H,24,28)
InChIKeyBBIBUUWNWMRZKC-UHFFFAOYSA-N
MW486.42 g/mol
LogP3.23
Rot. Bonds8

About 2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide

2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide (PubChem CID 132677785) has the molecular formula C21H25Cl2N3O4S and a molecular weight of 486.42 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
PubChem CID132677785
Molecular FormulaC21H25Cl2N3O4S
Molecular Weight486.42 g/mol
Exact Mass485.09
IUPAC Name2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O
InChIInChI=1S/C21H25Cl2N3O4S/c1-14-5-8-17(9-6-14)26(31(4,29)30)13-20(27)25(15(2)21(28)24-3)12-16-7-10-18(22)19(23)11-16/h5-11,15H,12-13H2,1-4H3,(H,24,28)
InChIKeyBBIBUUWNWMRZKC-UHFFFAOYSA-N
XLogP3.23
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,4-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132678516
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 100505363
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132733200
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132676750
2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-methylpropanamide
CID 132690372
2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132682108
2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132682486
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100701504
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100700453
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100592063
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide
CID 100505479
2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132692459

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide (CID 132677785) is 2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide?
The InChIKey is BBIBUUWNWMRZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O4S/c1-14-5-8-17(9-6-14)26(31(4,29)30)13-20(27)25(15(2)21(28)24-3)12-16-7-10-18(22)19(23)11-16/h5-11,15H,12-13H2,1-4H3,(H,24,28).
What are the key properties of 2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide?
2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide has a molecular weight of 486.42 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132677785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).