N-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide

C29H33Cl2N3O4S — CID 132633882

IUPACN-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C29H33Cl2N3O4S/c1-3-32-29(36)27(20-22-12-6-4-7-13-22)33(21-24-25(30)16-10-17-26(24)31)28(35)18-11-19-34(39(2,37)38)23-14-8-5-9-15-23/h4-10,12-17,27H,3,11,18-21H2,1-2H3,(H,32,36)
InChIKeyOCYDHBUFXKQIHS-UHFFFAOYSA-N
MW590.57 g/mol
LogP5.32
Rot. Bonds13

About N-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide

N-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide (PubChem CID 132633882) has the molecular formula C29H33Cl2N3O4S and a molecular weight of 590.57 g/mol. Its IUPAC name is N-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide
PubChem CID132633882
Molecular FormulaC29H33Cl2N3O4S
Molecular Weight590.57 g/mol
Exact Mass589.16
IUPAC NameN-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C29H33Cl2N3O4S/c1-3-32-29(36)27(20-22-12-6-4-7-13-22)33(21-24-25(30)16-10-17-26(24)31)28(35)18-11-19-34(39(2,37)38)23-14-8-5-9-15-23/h4-10,12-17,27H,3,11,18-21H2,1-2H3,(H,32,36)
InChIKeyOCYDHBUFXKQIHS-UHFFFAOYSA-N
XLogP5.32
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.57
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 133204431
N-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 132639314
N-[(2,6-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 132640183
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]butanamide
CID 133204447
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]butanamide
CID 133204445
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 133204443
4-(4-chloro-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100544803
N-[(2-chlorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132630293
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 125104019
N-[(2,6-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133174555
N-[(2-chlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 132632717
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]butanamide
CID 133260255

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide (CID 132633882) is N-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of N-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide?
The InChIKey is OCYDHBUFXKQIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N3O4S/c1-3-32-29(36)27(20-22-12-6-4-7-13-22)33(21-24-25(30)16-10-17-26(24)31)28(35)18-11-19-34(39(2,37)38)23-14-8-5-9-15-23/h4-10,12-17,27H,3,11,18-21H2,1-2H3,(H,32,36).
What are the key properties of N-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide?
N-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide has a molecular weight of 590.57 g/mol, XLogP of 5.32, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 132633882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).