N-[[4-[2-(dimethylamino)ethylamino]-3-fluorophenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetamide

C25H37FN4O4S — CID 143631926

IUPACN-[[4-[2-(dimethylamino)ethylamino]-3-fluorophenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetamide
SMILESCOc1cc(C)c(S(=O)N(C)CCOCC(=O)NCc2ccc(NCCN(C)C)c(F)c2)c(C)c1
InChIInChI=1S/C25H37FN4O4S/c1-18-13-21(33-6)14-19(2)25(18)35(32)30(5)11-12-34-17-24(31)28-16-20-7-8-23(22(26)15-20)27-9-10-29(3)4/h7-8,13-15,27H,9-12,16-17H2,1-6H3,(H,28,31)
InChIKeyDLMHJDCLMMSRKC-UHFFFAOYSA-N
MW508.66 g/mol
LogP2.71
Rot. Bonds14

About N-[[4-[2-(dimethylamino)ethylamino]-3-fluorophenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetamide

N-[[4-[2-(dimethylamino)ethylamino]-3-fluorophenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetamide (PubChem CID 143631926) has the molecular formula C25H37FN4O4S and a molecular weight of 508.66 g/mol. Its IUPAC name is N-[[4-[2-(dimethylamino)ethylamino]-3-fluorophenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetamide.

Molecular Properties

Compound NameN-[[4-[2-(dimethylamino)ethylamino]-3-fluorophenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetamide
PubChem CID143631926
Molecular FormulaC25H37FN4O4S
Molecular Weight508.66 g/mol
Exact Mass508.25
IUPAC NameN-[[4-[2-(dimethylamino)ethylamino]-3-fluorophenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetamide
SMILESCOc1cc(C)c(S(=O)N(C)CCOCC(=O)NCc2ccc(NCCN(C)C)c(F)c2)c(C)c1
InChIInChI=1S/C25H37FN4O4S/c1-18-13-21(33-6)14-19(2)25(18)35(32)30(5)11-12-34-17-24(31)28-16-20-7-8-23(22(26)15-20)27-9-10-29(3)4/h7-8,13-15,27H,9-12,16-17H2,1-6H3,(H,28,31)
InChIKeyDLMHJDCLMMSRKC-UHFFFAOYSA-N
XLogP2.71
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[2-(dimethylamino)ethyl-methylamino]phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
CID 143632013
2-(dimethylamino)-N-[4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetyl]-methylamino]methyl]phenyl]acetamide
CID 143632449
N-[[4-(carbamoylamino)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
CID 143631952
ethyl 4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetyl]-methylamino]methyl]benzoate
CID 143632740
N-[[1-[2-(dimethylamino)ethyl]indol-6-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide
CID 59597842
ethyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethylamino]-2-oxoacetate
CID 143632031
[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55925850
N-[[4-[(cyclopentylamino)methyl]cyclohexyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
CID 143761679
N-[[4-[2-(dimethylamino)ethylamino]phenyl]methyl]-2-phenoxyacetamide
CID 110442241
N-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
CID 143631969
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-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-(4-methylphenoxy)acetamide
CID 71156789

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(dimethylamino)ethylamino]-3-fluorophenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetamide?
The IUPAC name of N-[[4-[2-(dimethylamino)ethylamino]-3-fluorophenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetamide (CID 143631926) is N-[[4-[2-(dimethylamino)ethylamino]-3-fluorophenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetamide.
What is the SMILES notation for N-[[4-[2-(dimethylamino)ethylamino]-3-fluorophenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetamide?
The canonical SMILES for N-[[4-[2-(dimethylamino)ethylamino]-3-fluorophenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetamide is COc1cc(C)c(S(=O)N(C)CCOCC(=O)NCc2ccc(NCCN(C)C)c(F)c2)c(C)c1.
What is the InChIKey of N-[[4-[2-(dimethylamino)ethylamino]-3-fluorophenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetamide?
The InChIKey is DLMHJDCLMMSRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37FN4O4S/c1-18-13-21(33-6)14-19(2)25(18)35(32)30(5)11-12-34-17-24(31)28-16-20-7-8-23(22(26)15-20)27-9-10-29(3)4/h7-8,13-15,27H,9-12,16-17H2,1-6H3,(H,28,31).
What are the key properties of N-[[4-[2-(dimethylamino)ethylamino]-3-fluorophenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetamide?
N-[[4-[2-(dimethylamino)ethylamino]-3-fluorophenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetamide has a molecular weight of 508.66 g/mol, XLogP of 2.71, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(dimethylamino)ethylamino]-3-fluorophenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetamide is sourced from PubChem (CID 143631926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).