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

C30H35Cl2N3O5S — CID 132639314

IUPACN-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O
InChIInChI=1S/C30H35Cl2N3O5S/c1-4-33-30(37)28(20-22-10-6-5-7-11-22)34(21-25-26(31)12-8-13-27(25)32)29(36)14-9-19-35(41(3,38)39)23-15-17-24(40-2)18-16-23/h5-8,10-13,15-18,28H,4,9,14,19-21H2,1-3H3,(H,33,37)
InChIKeyRWTZZVNOMQEULT-UHFFFAOYSA-N
MW620.60 g/mol
LogP5.32
Rot. Bonds14

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

N-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide (PubChem CID 132639314) has the molecular formula C30H35Cl2N3O5S and a molecular weight of 620.60 g/mol. Its IUPAC name is N-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
PubChem CID132639314
Molecular FormulaC30H35Cl2N3O5S
Molecular Weight620.60 g/mol
Exact Mass619.17
IUPAC NameN-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O
InChIInChI=1S/C30H35Cl2N3O5S/c1-4-33-30(37)28(20-22-10-6-5-7-11-22)34(21-25-26(31)12-8-13-27(25)32)29(36)14-9-19-35(41(3,38)39)23-15-17-24(40-2)18-16-23/h5-8,10-13,15-18,28H,4,9,14,19-21H2,1-3H3,(H,33,37)
InChIKeyRWTZZVNOMQEULT-UHFFFAOYSA-N
XLogP5.32
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.60
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide
CID 132633882
N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 125069263
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]-N-[(2,6-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 133204431
N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125072145
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-4-methoxy-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]butanamide
CID 133204385
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-benzyl-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 132944113
(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125088681
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132633209
2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132645265

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide (CID 132639314) is N-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O.
What is the InChIKey of N-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide?
The InChIKey is RWTZZVNOMQEULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2N3O5S/c1-4-33-30(37)28(20-22-10-6-5-7-11-22)34(21-25-26(31)12-8-13-27(25)32)29(36)14-9-19-35(41(3,38)39)23-15-17-24(40-2)18-16-23/h5-8,10-13,15-18,28H,4,9,14,19-21H2,1-3H3,(H,33,37).
What are the key properties of N-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide?
N-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 620.60 g/mol, XLogP of 5.32, 14 rotatable bonds, 1 hydrogen bond donors, and 5 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-(4-methoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 132639314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).