N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide

C24H31Cl2N3O4S — CID 132684554

IUPACN-[(2,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
SMILESCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C24H31Cl2N3O4S/c1-16-8-9-17(2)22(13-16)29(34(5,32)33)12-6-7-23(30)28(18(3)24(31)27-4)15-19-10-11-20(25)14-21(19)26/h8-11,13-14,18H,6-7,12,15H2,1-5H3,(H,27,31)
InChIKeyKEHMXDSRNRHQMS-UHFFFAOYSA-N
MW528.50 g/mol
LogP4.32
Rot. Bonds10

About N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide

N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 132684554) has the molecular formula C24H31Cl2N3O4S and a molecular weight of 528.50 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
PubChem CID132684554
Molecular FormulaC24H31Cl2N3O4S
Molecular Weight528.50 g/mol
Exact Mass527.14
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
SMILESCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C24H31Cl2N3O4S/c1-16-8-9-17(2)22(13-16)29(34(5,32)33)12-6-7-23(30)28(18(3)24(31)27-4)15-19-10-11-20(25)14-21(19)26/h8-11,13-14,18H,6-7,12,15H2,1-5H3,(H,27,31)
InChIKeyKEHMXDSRNRHQMS-UHFFFAOYSA-N
XLogP4.32
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 ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 132682289
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132634941
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132616450
N-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100565471
N-[(2,4-dichlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 125065975
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100693345
N-[(2,4-dichlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100696955
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 125099331
N-[(2,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 132684558
N-[(2,4-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132684803
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100695881
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 100582365

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide (CID 132684554) is N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide is CNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is KEHMXDSRNRHQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2N3O4S/c1-16-8-9-17(2)22(13-16)29(34(5,32)33)12-6-7-23(30)28(18(3)24(31)27-4)15-19-10-11-20(25)14-21(19)26/h8-11,13-14,18H,6-7,12,15H2,1-5H3,(H,27,31).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide?
N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 528.50 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 132684554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).