2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C24H31Cl2N3O4S — CID 132733086

IUPAC2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1ccccc1CN(C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)C(C)C(=O)NCC(C)C
InChIInChI=1S/C24H31Cl2N3O4S/c1-16(2)13-27-24(31)18(4)28(14-19-9-7-6-8-17(19)3)23(30)15-29(34(5,32)33)20-10-11-21(25)22(26)12-20/h6-12,16,18H,13-15H2,1-5H3,(H,27,31)
InChIKeyJAWWPXGUJQHXSS-UHFFFAOYSA-N
MW528.50 g/mol
LogP4.26
Rot. Bonds10

About 2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide

2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 132733086) has the molecular formula C24H31Cl2N3O4S and a molecular weight of 528.50 g/mol. Its IUPAC name is 2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID132733086
Molecular FormulaC24H31Cl2N3O4S
Molecular Weight528.50 g/mol
Exact Mass527.14
IUPAC Name2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1ccccc1CN(C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)C(C)C(=O)NCC(C)C
InChIInChI=1S/C24H31Cl2N3O4S/c1-16(2)13-27-24(31)18(4)28(14-19-9-7-6-8-17(19)3)23(30)15-29(34(5,32)33)20-10-11-21(25)22(26)12-20/h6-12,16,18H,13-15H2,1-5H3,(H,27,31)
InChIKeyJAWWPXGUJQHXSS-UHFFFAOYSA-N
XLogP4.26
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132945629
2-[(2-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132741245
2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132946178
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100527347
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132944669
(2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125068984
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132726363
(2R)-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125073214
2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132736578
(2R)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125066529
2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132732634
2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132725052

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 132733086) is 2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is Cc1ccccc1CN(C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)C(C)C(=O)NCC(C)C.
What is the InChIKey of 2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is JAWWPXGUJQHXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2N3O4S/c1-16(2)13-27-24(31)18(4)28(14-19-9-7-6-8-17(19)3)23(30)15-29(34(5,32)33)20-10-11-21(25)22(26)12-20/h6-12,16,18H,13-15H2,1-5H3,(H,27,31).
What are the key properties of 2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 528.50 g/mol, XLogP of 4.26, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 132733086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).