4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

C28H41N3O4S — CID 132729657

IUPAC4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCc1cc(C)cc(N(CCCC(=O)N(Cc2ccccc2C)C(C)C(=O)NCC(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C28H41N3O4S/c1-20(2)18-29-28(33)24(6)30(19-25-12-9-8-11-23(25)5)27(32)13-10-14-31(36(7,34)35)26-16-21(3)15-22(4)17-26/h8-9,11-12,15-17,20,24H,10,13-14,18-19H2,1-7H3,(H,29,33)
InChIKeyZJCDVYSIGWABPT-UHFFFAOYSA-N
MW515.72 g/mol
LogP4.35
Rot. Bonds12

About 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 132729657) has the molecular formula C28H41N3O4S and a molecular weight of 515.72 g/mol. Its IUPAC name is 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound Name4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
PubChem CID132729657
Molecular FormulaC28H41N3O4S
Molecular Weight515.72 g/mol
Exact Mass515.28
IUPAC Name4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCc1cc(C)cc(N(CCCC(=O)N(Cc2ccccc2C)C(C)C(=O)NCC(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C28H41N3O4S/c1-20(2)18-29-28(33)24(6)30(19-25-12-9-8-11-23(25)5)27(32)13-10-14-31(36(7,34)35)26-16-21(3)15-22(4)17-26/h8-9,11-12,15-17,20,24H,10,13-14,18-19H2,1-7H3,(H,29,33)
InChIKeyZJCDVYSIGWABPT-UHFFFAOYSA-N
XLogP4.35
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.72
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132729607
4-(3-methoxy-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125073901
N-[(2-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 125071833
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132730977
N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125077891
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 133151739
4-(3-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125082918
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125085409
4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125078084
N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132943716
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125071040
N-[(2-chlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132735117

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (CID 132729657) is 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is Cc1cc(C)cc(N(CCCC(=O)N(Cc2ccccc2C)C(C)C(=O)NCC(C)C)S(C)(=O)=O)c1.
What is the InChIKey of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is ZJCDVYSIGWABPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O4S/c1-20(2)18-29-28(33)24(6)30(19-25-12-9-8-11-23(25)5)27(32)13-10-14-31(36(7,34)35)26-16-21(3)15-22(4)17-26/h8-9,11-12,15-17,20,24H,10,13-14,18-19H2,1-7H3,(H,29,33).
What are the key properties of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 515.72 g/mol, XLogP of 4.35, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 132729657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).