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

C25H34ClN3O4S — CID 132620459

IUPACN-[(3-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
SMILESCCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C25H34ClN3O4S/c1-5-15-27-25(31)20(3)28(18-21-11-8-12-22(26)17-21)24(30)14-9-16-29(34(4,32)33)23-13-7-6-10-19(23)2/h6-8,10-13,17,20H,5,9,14-16,18H2,1-4H3,(H,27,31)
InChIKeyODSRJDOUKTZJGK-UHFFFAOYSA-N
MW508.08 g/mol
LogP4.14
Rot. Bonds12

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

N-[(3-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide (PubChem CID 132620459) has the molecular formula C25H34ClN3O4S and a molecular weight of 508.08 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
PubChem CID132620459
Molecular FormulaC25H34ClN3O4S
Molecular Weight508.08 g/mol
Exact Mass507.20
IUPAC NameN-[(3-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
SMILESCCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C25H34ClN3O4S/c1-5-15-27-25(31)20(3)28(18-21-11-8-12-22(26)17-21)24(30)14-9-16-29(34(4,32)33)23-13-7-6-10-19(23)2/h6-8,10-13,17,20H,5,9,14-16,18H2,1-4H3,(H,27,31)
InChIKeyODSRJDOUKTZJGK-UHFFFAOYSA-N
XLogP4.14
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.08
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-chlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132622441
N-[(3-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133201457
N-[(3-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 133198468
N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 132731639
N-[(3-chlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 100718375
N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 133151398
N-[(4-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 132679198
N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 132630300
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide
CID 125107659
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100507532
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide
CID 133151450
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide
CID 133153888

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide (CID 132620459) is N-[(3-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide is CCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide?
The InChIKey is ODSRJDOUKTZJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O4S/c1-5-15-27-25(31)20(3)28(18-21-11-8-12-22(26)17-21)24(30)14-9-16-29(34(4,32)33)23-13-7-6-10-19(23)2/h6-8,10-13,17,20H,5,9,14-16,18H2,1-4H3,(H,27,31).
What are the key properties of N-[(3-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide?
N-[(3-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide has a molecular weight of 508.08 g/mol, XLogP of 4.14, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide is sourced from PubChem (CID 132620459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).