N-[(3-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

C31H38BrN3O4S — CID 132640477

IUPACN-[(3-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C31H38BrN3O4S/c1-5-33-31(37)29(21-25-11-7-6-8-12-25)34(22-26-13-9-14-27(32)20-26)30(36)15-10-16-35(40(4,38)39)28-18-23(2)17-24(3)19-28/h6-9,11-14,17-20,29H,5,10,15-16,21-22H2,1-4H3,(H,33,37)
InChIKeyYBHPXBIPRAUAKD-UHFFFAOYSA-N
MW628.63 g/mol
LogP5.39
Rot. Bonds13

About N-[(3-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

N-[(3-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 132640477) has the molecular formula C31H38BrN3O4S and a molecular weight of 628.63 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
PubChem CID132640477
Molecular FormulaC31H38BrN3O4S
Molecular Weight628.63 g/mol
Exact Mass627.18
IUPAC NameN-[(3-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C31H38BrN3O4S/c1-5-33-31(37)29(21-25-11-7-6-8-12-25)34(22-26-13-9-14-27(32)20-26)30(36)15-10-16-35(40(4,38)39)28-18-23(2)17-24(3)19-28/h6-9,11-14,17-20,29H,5,10,15-16,21-22H2,1-4H3,(H,33,37)
InChIKeyYBHPXBIPRAUAKD-UHFFFAOYSA-N
XLogP5.39
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.63
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 100670762
N-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 133193056
N-[(3-bromophenyl)methyl]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 133206257
N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132642527
N-[(2-chlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 132632717
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 133258279
N-[(4-bromophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 132640484
N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 132636474
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 100669149
N-[(4-bromophenyl)methyl]-N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 125097850
N-[(3-chlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100707840
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 133232367

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 132640477) is N-[(3-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O.
What is the InChIKey of N-[(3-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The InChIKey is YBHPXBIPRAUAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38BrN3O4S/c1-5-33-31(37)29(21-25-11-7-6-8-12-25)34(22-26-13-9-14-27(32)20-26)30(36)15-10-16-35(40(4,38)39)28-18-23(2)17-24(3)19-28/h6-9,11-14,17-20,29H,5,10,15-16,21-22H2,1-4H3,(H,33,37).
What are the key properties of N-[(3-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
N-[(3-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 628.63 g/mol, XLogP of 5.39, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 132640477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).