N-benzyl-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

C29H34ClN3O5S — CID 100661801

IUPACN-benzyl-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C29H34ClN3O5S/c1-31-29(35)26(19-22-11-6-4-7-12-22)32(21-23-13-8-5-9-14-23)28(34)15-10-18-33(39(3,36)37)24-16-17-27(38-2)25(30)20-24/h4-9,11-14,16-17,20,26H,10,15,18-19,21H2,1-3H3,(H,31,35)/t26-/m0/s1
InChIKeyMLMYGKBJVDXQOZ-SANMLTNESA-N
MW572.13 g/mol
LogP4.28
Rot. Bonds13

About N-benzyl-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

N-benzyl-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 100661801) has the molecular formula C29H34ClN3O5S and a molecular weight of 572.13 g/mol. Its IUPAC name is N-benzyl-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

Compound NameN-benzyl-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
PubChem CID100661801
Molecular FormulaC29H34ClN3O5S
Molecular Weight572.13 g/mol
Exact Mass571.19
IUPAC NameN-benzyl-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C29H34ClN3O5S/c1-31-29(35)26(19-22-11-6-4-7-12-22)32(21-23-13-8-5-9-14-23)28(34)15-10-18-33(39(3,36)37)24-16-17-27(38-2)25(30)20-24/h4-9,11-14,16-17,20,26H,10,15,18-19,21H2,1-3H3,(H,31,35)/t26-/m0/s1
InChIKeyMLMYGKBJVDXQOZ-SANMLTNESA-N
XLogP4.28
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.13
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 133258209
N-[(4-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125086533
N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanamide
CID 133196869
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125089327
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-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 125106262
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133177768
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133154391
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100548890
2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132683685
N-[(3-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100521087
N-[(4-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133253342

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The IUPAC name of N-benzyl-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 100661801) is N-benzyl-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.
What is the SMILES notation for N-benzyl-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The canonical SMILES for N-benzyl-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of N-benzyl-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The InChIKey is MLMYGKBJVDXQOZ-SANMLTNESA-N. The full InChI is InChI=1S/C29H34ClN3O5S/c1-31-29(35)26(19-22-11-6-4-7-12-22)32(21-23-13-8-5-9-14-23)28(34)15-10-18-33(39(3,36)37)24-16-17-27(38-2)25(30)20-24/h4-9,11-14,16-17,20,26H,10,15,18-19,21H2,1-3H3,(H,31,35)/t26-/m0/s1.
What are the key properties of N-benzyl-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
N-benzyl-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 572.13 g/mol, XLogP of 4.28, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 100661801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).