N-[(2,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide

C24H31Cl2N3O4S — CID 132684559

IUPACN-[(2,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O
InChIInChI=1S/C24H31Cl2N3O4S/c1-5-27-24(31)18(3)28(16-19-11-12-20(25)15-22(19)26)23(30)10-7-13-29(34(4,32)33)21-9-6-8-17(2)14-21/h6,8-9,11-12,14-15,18H,5,7,10,13,16H2,1-4H3,(H,27,31)
InChIKeyVGOVGISDYYPQEN-UHFFFAOYSA-N
MW528.50 g/mol
LogP4.40
Rot. Bonds11

About N-[(2,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide

N-[(2,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 132684559) has the molecular formula C24H31Cl2N3O4S and a molecular weight of 528.50 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
PubChem CID132684559
Molecular FormulaC24H31Cl2N3O4S
Molecular Weight528.50 g/mol
Exact Mass527.14
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O
InChIInChI=1S/C24H31Cl2N3O4S/c1-5-27-24(31)18(3)28(16-19-11-12-20(25)15-22(19)26)23(30)10-7-13-29(34(4,32)33)21-9-6-8-17(2)14-21/h6,8-9,11-12,14-15,18H,5,7,10,13,16H2,1-4H3,(H,27,31)
InChIKeyVGOVGISDYYPQEN-UHFFFAOYSA-N
XLogP4.40
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 132679187
N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 132616457
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]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 132686900
N-[(2,4-dichlorophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide
CID 132691840
N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 132943722
N-[(2,4-dichlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133150670
2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132694968
N-[(2,4-dichlorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100502543
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 132684537
N-[(2-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide
CID 132687687
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 132748532

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide (CID 132684559) is N-[(2,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide is CCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide?
The InChIKey is VGOVGISDYYPQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2N3O4S/c1-5-27-24(31)18(3)28(16-19-11-12-20(25)15-22(19)26)23(30)10-7-13-29(34(4,32)33)21-9-6-8-17(2)14-21/h6,8-9,11-12,14-15,18H,5,7,10,13,16H2,1-4H3,(H,27,31).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide?
N-[(2,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 528.50 g/mol, XLogP of 4.40, 11 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]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 132684559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).