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

C27H39N3O4S — CID 132680118

IUPAC4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
SMILESCCCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O
InChIInChI=1S/C27H39N3O4S/c1-7-17-28-27(32)23(5)29(19-24-14-9-8-12-21(24)3)26(31)16-11-18-30(35(6,33)34)25-15-10-13-20(2)22(25)4/h8-10,12-15,23H,7,11,16-19H2,1-6H3,(H,28,32)
InChIKeyWVEPHDUTRDLFIW-UHFFFAOYSA-N
MW501.69 g/mol
LogP4.10
Rot. Bonds12

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

4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide (PubChem CID 132680118) has the molecular formula C27H39N3O4S and a molecular weight of 501.69 g/mol. Its IUPAC name is 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide.

Molecular Properties

Compound Name4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
PubChem CID132680118
Molecular FormulaC27H39N3O4S
Molecular Weight501.69 g/mol
Exact Mass501.27
IUPAC Name4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
SMILESCCCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O
InChIInChI=1S/C27H39N3O4S/c1-7-17-28-27(32)23(5)29(19-24-14-9-8-12-21(24)3)26(31)16-11-18-30(35(6,33)34)25-15-10-13-20(2)22(25)4/h8-10,12-15,23H,7,11,16-19H2,1-6H3,(H,28,32)
InChIKeyWVEPHDUTRDLFIW-UHFFFAOYSA-N
XLogP4.10
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.69
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 100531283
N-benzyl-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 132725814
N-[(3-chlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132622441
N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132943716
4-(4-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132681254
N-[(2-chlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132735117
N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132944400
N-benzyl-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132678007
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125065691
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125054571
4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125055152
N-[(3-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132620459

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide?
The IUPAC name of 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide (CID 132680118) is 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide.
What is the SMILES notation for 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide?
The canonical SMILES for 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide is CCCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O.
What is the InChIKey of 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide?
The InChIKey is WVEPHDUTRDLFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O4S/c1-7-17-28-27(32)23(5)29(19-24-14-9-8-12-21(24)3)26(31)16-11-18-30(35(6,33)34)25-15-10-13-20(2)22(25)4/h8-10,12-15,23H,7,11,16-19H2,1-6H3,(H,28,32).
What are the key properties of 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide?
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide has a molecular weight of 501.69 g/mol, XLogP of 4.10, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide is sourced from PubChem (CID 132680118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).