4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoylamino]phenyl]butanamide

C25H36N4O5S — CID 59597782

IUPAC4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoylamino]phenyl]butanamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Nc2ccc(NC(=O)CCCN(C)C)cc2)c(C)c1
InChIInChI=1S/C25H36N4O5S/c1-18-16-22(34-6)17-19(2)25(18)35(32,33)29(5)15-13-24(31)27-21-11-9-20(10-12-21)26-23(30)8-7-14-28(3)4/h9-12,16-17H,7-8,13-15H2,1-6H3,(H,26,30)(H,27,31)
InChIKeyUQIMKTGRTFJIFN-UHFFFAOYSA-N
MW504.65 g/mol
LogP3.24
Rot. Bonds12

About 4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoylamino]phenyl]butanamide

4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoylamino]phenyl]butanamide (PubChem CID 59597782) has the molecular formula C25H36N4O5S and a molecular weight of 504.65 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoylamino]phenyl]butanamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoylamino]phenyl]butanamide
PubChem CID59597782
Molecular FormulaC25H36N4O5S
Molecular Weight504.65 g/mol
Exact Mass504.24
IUPAC Name4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoylamino]phenyl]butanamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Nc2ccc(NC(=O)CCCN(C)C)cc2)c(C)c1
InChIInChI=1S/C25H36N4O5S/c1-18-16-22(34-6)17-19(2)25(18)35(32,33)29(5)15-13-24(31)27-21-11-9-20(10-12-21)26-23(30)8-7-14-28(3)4/h9-12,16-17H,7-8,13-15H2,1-6H3,(H,26,30)(H,27,31)
InChIKeyUQIMKTGRTFJIFN-UHFFFAOYSA-N
XLogP3.24
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.65
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 59597670
4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoylamino]phenyl]butanamide
CID 143632262
N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 24849820
3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]propanamide
CID 24849236
bis(3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanamide);3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid;4-(1-methylpiperidin-4-yl)oxyaniline;dihydrochloride
CID 160658026
N-[3-(dimethylamino)propyl]-4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]-N-methylbenzamide
CID 58116062
N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 59597790
N-[4-[4-[4-(dimethylamino)butylamino]cyclohexyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116444
N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116404
4-[(9,10-dioxoanthracen-2-yl)sulfonyl-methylamino]-N-(4-methoxyphenyl)butanamide
CID 18593163
N-[4-(4-aminophenyl)-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116192
3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]-N-[4-[(1-methylpiperidin-4-yl)methylamino]phenyl]propanamide
CID 143632335

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoylamino]phenyl]butanamide?
The IUPAC name of 4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoylamino]phenyl]butanamide (CID 59597782) is 4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoylamino]phenyl]butanamide.
What is the SMILES notation for 4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoylamino]phenyl]butanamide?
The canonical SMILES for 4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoylamino]phenyl]butanamide is COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Nc2ccc(NC(=O)CCCN(C)C)cc2)c(C)c1.
What is the InChIKey of 4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoylamino]phenyl]butanamide?
The InChIKey is UQIMKTGRTFJIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O5S/c1-18-16-22(34-6)17-19(2)25(18)35(32,33)29(5)15-13-24(31)27-21-11-9-20(10-12-21)26-23(30)8-7-14-28(3)4/h9-12,16-17H,7-8,13-15H2,1-6H3,(H,26,30)(H,27,31).
What are the key properties of 4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoylamino]phenyl]butanamide?
4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoylamino]phenyl]butanamide has a molecular weight of 504.65 g/mol, XLogP of 3.24, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoylamino]phenyl]butanamide is sourced from PubChem (CID 59597782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).