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

C31H36Cl3N3O4S — CID 133204445

IUPACN-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]butanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C31H36Cl3N3O4S/c1-3-4-18-35-31(39)29(20-23-11-6-5-7-12-23)36(22-26-27(33)15-9-16-28(26)34)30(38)17-10-19-37(42(2,40)41)25-14-8-13-24(32)21-25/h5-9,11-16,21,29H,3-4,10,17-20,22H2,1-2H3,(H,35,39)
InChIKeyMSPASEMOEDZKMD-UHFFFAOYSA-N
MW653.07 g/mol
LogP6.75
Rot. Bonds15

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

N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]butanamide (PubChem CID 133204445) has the molecular formula C31H36Cl3N3O4S and a molecular weight of 653.07 g/mol. Its IUPAC name is N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]butanamide
PubChem CID133204445
Molecular FormulaC31H36Cl3N3O4S
Molecular Weight653.07 g/mol
Exact Mass651.15
IUPAC NameN-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]butanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C31H36Cl3N3O4S/c1-3-4-18-35-31(39)29(20-23-11-6-5-7-12-23)36(22-26-27(33)15-9-16-28(26)34)30(38)17-10-19-37(42(2,40)41)25-14-8-13-24(32)21-25/h5-9,11-16,21,29H,3-4,10,17-20,22H2,1-2H3,(H,35,39)
InChIKeyMSPASEMOEDZKMD-UHFFFAOYSA-N
XLogP6.75
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.07
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 133204443
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]butanamide
CID 133231693
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]butanamide
CID 133204447
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]butanamide
CID 133260255
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]butanamide
CID 133204385
N-[(2,6-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide
CID 132633882
4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide
CID 100542441
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 100625661
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 100705493
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-(2-ethoxy-N-methylsulfonylanilino)butanamide
CID 133204461

Frequently Asked Questions

What is the IUPAC name of N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]butanamide?
The IUPAC name of N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]butanamide (CID 133204445) is N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]butanamide.
What is the SMILES notation for N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]butanamide?
The canonical SMILES for N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]butanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]butanamide?
The InChIKey is MSPASEMOEDZKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl3N3O4S/c1-3-4-18-35-31(39)29(20-23-11-6-5-7-12-23)36(22-26-27(33)15-9-16-28(26)34)30(38)17-10-19-37(42(2,40)41)25-14-8-13-24(32)21-25/h5-9,11-16,21,29H,3-4,10,17-20,22H2,1-2H3,(H,35,39).
What are the key properties of N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]butanamide?
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]butanamide has a molecular weight of 653.07 g/mol, XLogP of 6.75, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2,6-dichlorophenyl)methyl]butanamide is sourced from PubChem (CID 133204445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).