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

C30H36ClN3O4S — CID 132630300

IUPACN-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C30H36ClN3O4S/c1-4-32-30(36)28(21-24-13-6-5-7-14-24)33(22-25-15-10-16-26(31)20-25)29(35)18-11-19-34(39(3,37)38)27-17-9-8-12-23(27)2/h5-10,12-17,20,28H,4,11,18-19,21-22H2,1-3H3,(H,32,36)
InChIKeyLTROKPNMFLKFGL-UHFFFAOYSA-N
MW570.16 g/mol
LogP4.97
Rot. Bonds13

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

N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 132630300) has the molecular formula C30H36ClN3O4S and a molecular weight of 570.16 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
PubChem CID132630300
Molecular FormulaC30H36ClN3O4S
Molecular Weight570.16 g/mol
Exact Mass569.21
IUPAC NameN-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C30H36ClN3O4S/c1-4-32-30(36)28(21-24-13-6-5-7-14-24)33(22-25-15-10-16-26(31)20-25)29(35)18-11-19-34(39(3,37)38)27-17-9-8-12-23(27)2/h5-10,12-17,20,28H,4,11,18-19,21-22H2,1-3H3,(H,32,36)
InChIKeyLTROKPNMFLKFGL-UHFFFAOYSA-N
XLogP4.97
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.16
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-chlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 132627964
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 132636441
N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 132636473
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125090475
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 125109417
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 100629023
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 132632702
N-[(3-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132620459
N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133258759
(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100620932
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide
CID 100626225
N-[(4-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133172174

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide (CID 132630300) is N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide?
The InChIKey is LTROKPNMFLKFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O4S/c1-4-32-30(36)28(21-24-13-6-5-7-14-24)33(22-25-15-10-16-26(31)20-25)29(35)18-11-19-34(39(3,37)38)27-17-9-8-12-23(27)2/h5-10,12-17,20,28H,4,11,18-19,21-22H2,1-3H3,(H,32,36).
What are the key properties of N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide?
N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 570.16 g/mol, XLogP of 4.97, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 132630300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).