N-[[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]methyl]-5-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methyl-4-oxopentanamide

C28H41N3O6S — CID 58116355

IUPACN-[[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]methyl]-5-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methyl-4-oxopentanamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CC(=O)CCC(=O)N(C)Cc2ccc(OCCN(C)C)c(C)c2)c(C)c1
InChIInChI=1S/C28H41N3O6S/c1-20-15-23(9-11-26(20)37-14-13-29(4)5)18-30(6)27(33)12-10-24(32)19-31(7)38(34,35)28-21(2)16-25(36-8)17-22(28)3/h9,11,15-17H,10,12-14,18-19H2,1-8H3
InChIKeyDBVUXSQBOKICMK-UHFFFAOYSA-N
MW547.72 g/mol
LogP3.19
Rot. Bonds14

About N-[[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]methyl]-5-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methyl-4-oxopentanamide

N-[[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]methyl]-5-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methyl-4-oxopentanamide (PubChem CID 58116355) has the molecular formula C28H41N3O6S and a molecular weight of 547.72 g/mol. Its IUPAC name is N-[[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]methyl]-5-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methyl-4-oxopentanamide.

Molecular Properties

Compound NameN-[[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]methyl]-5-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methyl-4-oxopentanamide
PubChem CID58116355
Molecular FormulaC28H41N3O6S
Molecular Weight547.72 g/mol
Exact Mass547.27
IUPAC NameN-[[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]methyl]-5-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methyl-4-oxopentanamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CC(=O)CCC(=O)N(C)Cc2ccc(OCCN(C)C)c(C)c2)c(C)c1
InChIInChI=1S/C28H41N3O6S/c1-20-15-23(9-11-26(20)37-14-13-29(4)5)18-30(6)27(33)12-10-24(32)19-31(7)38(34,35)28-21(2)16-25(36-8)17-22(28)3/h9,11,15-17H,10,12-14,18-19H2,1-8H3
InChIKeyDBVUXSQBOKICMK-UHFFFAOYSA-N
XLogP3.19
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.72
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-5-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methyl-4-oxopentanamide
CID 58116260
N-[[2-(dimethylamino)quinolin-6-yl]methyl]-5-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methyl-4-oxopentanamide
CID 58115997
N-[[1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 59597755
N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116404
N-[3-(dimethylamino)propyl]-4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]-N-methylbenzamide
CID 58116062
N-[[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide
CID 143632490
N-[[4-[2-(dimethylamino)ethyl-methylamino]phenyl]methyl]-2-[[1-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]amino]-N-methylacetamide
CID 143631994
N-[(4-ethoxy-3-methylphenyl)methyl]-3-hydroxy-N-methylpropanamide
CID 115139170
N-[4-(4-aminophenyl)-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116192
N'-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethanimidamide
CID 58392990
4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoylamino]phenyl]butanamide
CID 59597782
4-amino-N-[(4-methoxy-3-methylphenyl)methyl]-N-methylbutanamide
CID 115155334

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]methyl]-5-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methyl-4-oxopentanamide?
The IUPAC name of N-[[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]methyl]-5-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methyl-4-oxopentanamide (CID 58116355) is N-[[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]methyl]-5-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methyl-4-oxopentanamide.
What is the SMILES notation for N-[[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]methyl]-5-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methyl-4-oxopentanamide?
The canonical SMILES for N-[[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]methyl]-5-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methyl-4-oxopentanamide is COc1cc(C)c(S(=O)(=O)N(C)CC(=O)CCC(=O)N(C)Cc2ccc(OCCN(C)C)c(C)c2)c(C)c1.
What is the InChIKey of N-[[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]methyl]-5-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methyl-4-oxopentanamide?
The InChIKey is DBVUXSQBOKICMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O6S/c1-20-15-23(9-11-26(20)37-14-13-29(4)5)18-30(6)27(33)12-10-24(32)19-31(7)38(34,35)28-21(2)16-25(36-8)17-22(28)3/h9,11,15-17H,10,12-14,18-19H2,1-8H3.
What are the key properties of N-[[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]methyl]-5-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methyl-4-oxopentanamide?
N-[[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]methyl]-5-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methyl-4-oxopentanamide has a molecular weight of 547.72 g/mol, XLogP of 3.19, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]methyl]-5-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methyl-4-oxopentanamide is sourced from PubChem (CID 58116355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).