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

C30H35Cl2N3O4S — CID 132636473

IUPACN-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C30H35Cl2N3O4S/c1-4-33-30(37)28(20-23-12-6-5-7-13-23)34(21-24-16-17-25(31)26(32)19-24)29(36)15-10-18-35(40(3,38)39)27-14-9-8-11-22(27)2/h5-9,11-14,16-17,19,28H,4,10,15,18,20-21H2,1-3H3,(H,33,37)
InChIKeyBARZUMAKLHIQRJ-UHFFFAOYSA-N
MW604.60 g/mol
LogP5.62
Rot. Bonds13

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

N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 132636473) has the molecular formula C30H35Cl2N3O4S and a molecular weight of 604.60 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
PubChem CID132636473
Molecular FormulaC30H35Cl2N3O4S
Molecular Weight604.60 g/mol
Exact Mass603.17
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C30H35Cl2N3O4S/c1-4-33-30(37)28(20-23-12-6-5-7-13-23)34(21-24-16-17-25(31)26(32)19-24)29(36)15-10-18-35(40(3,38)39)27-14-9-8-11-22(27)2/h5-9,11-14,16-17,19,28H,4,10,15,18,20-21H2,1-3H3,(H,33,37)
InChIKeyBARZUMAKLHIQRJ-UHFFFAOYSA-N
XLogP5.62
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.60
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100539284
N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 132630300
N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 132636474
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 133256176
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]butanamide
CID 125107546
N-[(2-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132632715
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 133207293
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 132632702
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 132636441
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100733889
(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125102650
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 100694514

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide (CID 132636473) is N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide?
The InChIKey is BARZUMAKLHIQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2N3O4S/c1-4-33-30(37)28(20-23-12-6-5-7-13-23)34(21-24-16-17-25(31)26(32)19-24)29(36)15-10-18-35(40(3,38)39)27-14-9-8-11-22(27)2/h5-9,11-14,16-17,19,28H,4,10,15,18,20-21H2,1-3H3,(H,33,37).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide?
N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 604.60 g/mol, XLogP of 5.62, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 132636473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).