N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-5-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methyl-4-oxopentanamide

C27H39N3O5S — CID 58116260

IUPACN-[[4-[2-(dimethylamino)ethyl]phenyl]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(CCN(C)C)cc2)c(C)c1
InChIInChI=1S/C27H39N3O5S/c1-20-16-25(35-7)17-21(2)27(20)36(33,34)30(6)19-24(31)12-13-26(32)29(5)18-23-10-8-22(9-11-23)14-15-28(3)4/h8-11,16-17H,12-15,18-19H2,1-7H3
InChIKeyPIHNTXAAEQORCK-UHFFFAOYSA-N
MW517.69 g/mol
LogP3.04
Rot. Bonds13

About N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-5-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methyl-4-oxopentanamide

N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-5-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methyl-4-oxopentanamide (PubChem CID 58116260) has the molecular formula C27H39N3O5S and a molecular weight of 517.69 g/mol. Its IUPAC name is N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-5-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methyl-4-oxopentanamide.

Molecular Properties

Compound NameN-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-5-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methyl-4-oxopentanamide
PubChem CID58116260
Molecular FormulaC27H39N3O5S
Molecular Weight517.69 g/mol
Exact Mass517.26
IUPAC NameN-[[4-[2-(dimethylamino)ethyl]phenyl]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(CCN(C)C)cc2)c(C)c1
InChIInChI=1S/C27H39N3O5S/c1-20-16-25(35-7)17-21(2)27(20)36(33,34)30(6)19-24(31)12-13-26(32)29(5)18-23-10-8-22(9-11-23)14-15-28(3)4/h8-11,16-17H,12-15,18-19H2,1-7H3
InChIKeyPIHNTXAAEQORCK-UHFFFAOYSA-N
XLogP3.04
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.69
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-5-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methyl-4-oxopentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]methyl]-5-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methyl-4-oxopentanamide
CID 58116355
N-[[2-(dimethylamino)quinolin-6-yl]methyl]-5-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methyl-4-oxopentanamide
CID 58115997
N-[3-(dimethylamino)propyl]-4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]-N-methylbenzamide
CID 58116062
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-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116404
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
N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide
CID 59597502
2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 100795274
N-[[1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 59597755
N-[[6-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide
CID 59598100
4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoylamino]phenyl]butanamide
CID 59597782

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-5-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methyl-4-oxopentanamide?
The IUPAC name of N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-5-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methyl-4-oxopentanamide (CID 58116260) is N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-5-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methyl-4-oxopentanamide.
What is the SMILES notation for N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-5-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methyl-4-oxopentanamide?
The canonical SMILES for N-[[4-[2-(dimethylamino)ethyl]phenyl]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(CCN(C)C)cc2)c(C)c1.
What is the InChIKey of N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-5-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methyl-4-oxopentanamide?
The InChIKey is PIHNTXAAEQORCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O5S/c1-20-16-25(35-7)17-21(2)27(20)36(33,34)30(6)19-24(31)12-13-26(32)29(5)18-23-10-8-22(9-11-23)14-15-28(3)4/h8-11,16-17H,12-15,18-19H2,1-7H3.
What are the key properties of N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-5-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methyl-4-oxopentanamide?
N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-5-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methyl-4-oxopentanamide has a molecular weight of 517.69 g/mol, XLogP of 3.04, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-5-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methyl-4-oxopentanamide is sourced from PubChem (CID 58116260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).