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

C25H36N4O4S — CID 143632262

IUPAC4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoylamino]phenyl]butanamide
SMILESCOc1cc(C)c(S(=O)N(C)CCC(=O)Nc2ccc(NC(=O)CCCN(C)C)cc2)c(C)c1
InChIInChI=1S/C25H36N4O4S/c1-18-16-22(33-6)17-19(2)25(18)34(32)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)
InChIKeyPLIKTOWSOOIWRS-UHFFFAOYSA-N
MW488.65 g/mol
LogP3.58
Rot. Bonds12

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

4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoylamino]phenyl]butanamide (PubChem CID 143632262) has the molecular formula C25H36N4O4S and a molecular weight of 488.65 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoylamino]phenyl]butanamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoylamino]phenyl]butanamide
PubChem CID143632262
Molecular FormulaC25H36N4O4S
Molecular Weight488.65 g/mol
Exact Mass488.25
IUPAC Name4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoylamino]phenyl]butanamide
SMILESCOc1cc(C)c(S(=O)N(C)CCC(=O)Nc2ccc(NC(=O)CCCN(C)C)cc2)c(C)c1
InChIInChI=1S/C25H36N4O4S/c1-18-16-22(33-6)17-19(2)25(18)34(32)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)
InChIKeyPLIKTOWSOOIWRS-UHFFFAOYSA-N
XLogP3.58
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoylamino]phenyl]butanamide
CID 59597782
N-[4-[4-(dimethylamino)azepan-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide
CID 143632317
2-(dimethylamino)-N-[4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]acetamide
CID 143632449
methyl 2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetate
CID 143749579
N-[[4-(carbamoylamino)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
CID 143631952
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 143631851
N-[4-[[4-(dimethylamino)cyclohexyl]amino]cyclohexyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide
CID 143632303
N-[2-[2-(dimethylamino)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide
CID 143632261
N,N'-bis(4-methoxyphenyl)dodecanediamide
CID 5187461
ethyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethylamino]-2-oxoacetate
CID 143632031
N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]cyclohexyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide
CID 143632185
N-[4-[(2-aminoacetyl)amino]phenyl]-3-(dimethylamino)propanamide;dihydrochloride
CID 119868276

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoylamino]phenyl]butanamide?
The IUPAC name of 4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoylamino]phenyl]butanamide (CID 143632262) is 4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoylamino]phenyl]butanamide.
What is the SMILES notation for 4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoylamino]phenyl]butanamide?
The canonical SMILES for 4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoylamino]phenyl]butanamide is COc1cc(C)c(S(=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)sulfinyl-methylamino]propanoylamino]phenyl]butanamide?
The InChIKey is PLIKTOWSOOIWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O4S/c1-18-16-22(33-6)17-19(2)25(18)34(32)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)sulfinyl-methylamino]propanoylamino]phenyl]butanamide?
4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoylamino]phenyl]butanamide has a molecular weight of 488.65 g/mol, XLogP of 3.58, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoylamino]phenyl]butanamide is sourced from PubChem (CID 143632262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).