S-[6-[N-[(3-bromophenyl)methyl]-2-methoxyanilino]-6-oxohexyl] ethanethioate

C22H26BrNO3S — CID 71615936

IUPACS-[6-[N-[(3-bromophenyl)methyl]-2-methoxyanilino]-6-oxohexyl] ethanethioate
SMILESCOc1ccccc1N(Cc1cccc(Br)c1)C(=O)CCCCCSC(C)=O
InChIInChI=1S/C22H26BrNO3S/c1-17(25)28-14-7-3-4-13-22(26)24(16-18-9-8-10-19(23)15-18)20-11-5-6-12-21(20)27-2/h5-6,8-12,15H,3-4,7,13-14,16H2,1-2H3
InChIKeyHADYGXVYNFRIMW-UHFFFAOYSA-N
MW464.43 g/mol
LogP5.83
Rot. Bonds10

About S-[6-[N-[(3-bromophenyl)methyl]-2-methoxyanilino]-6-oxohexyl] ethanethioate

S-[6-[N-[(3-bromophenyl)methyl]-2-methoxyanilino]-6-oxohexyl] ethanethioate (PubChem CID 71615936) has the molecular formula C22H26BrNO3S and a molecular weight of 464.43 g/mol. Its IUPAC name is S-[6-[N-[(3-bromophenyl)methyl]-2-methoxyanilino]-6-oxohexyl] ethanethioate.

Molecular Properties

Compound NameS-[6-[N-[(3-bromophenyl)methyl]-2-methoxyanilino]-6-oxohexyl] ethanethioate
PubChem CID71615936
Molecular FormulaC22H26BrNO3S
Molecular Weight464.43 g/mol
Exact Mass463.08
IUPAC NameS-[6-[N-[(3-bromophenyl)methyl]-2-methoxyanilino]-6-oxohexyl] ethanethioate
SMILESCOc1ccccc1N(Cc1cccc(Br)c1)C(=O)CCCCCSC(C)=O
InChIInChI=1S/C22H26BrNO3S/c1-17(25)28-14-7-3-4-13-22(26)24(16-18-9-8-10-19(23)15-18)20-11-5-6-12-21(20)27-2/h5-6,8-12,15H,3-4,7,13-14,16H2,1-2H3
InChIKeyHADYGXVYNFRIMW-UHFFFAOYSA-N
XLogP5.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.43
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(3-bromophenyl)methyl]-N-(2-hydroxyphenyl)-N'-(2-methoxyphenyl)butanediamide
CID 71616759
N'-[(3-bromophenyl)methyl]-N'-(2,4-dimethoxyphenyl)-N-hydroxyhexanediamide
CID 71617100
N-hydroxy-N'-(2-methoxyphenyl)-N'-[[3-[(2-phenylacetyl)amino]phenyl]methyl]heptanediamide
CID 155512881
N-[(3-bromophenyl)methyl]-2-methoxy-N-methylaniline
CID 60965802
2-amino-N-benzyl-N-(2-methoxyphenyl)acetamide
CID 39369464
N-[(3-bromophenyl)methyl]-N-methyloctanamide
CID 63531668
methyl 3-[4-[(2-methoxy-N-pentanoylanilino)methyl]phenyl]benzoate
CID 134537287
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125100793
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133192825
1-[2-[(3-bromophenyl)methyl-methylamino]phenyl]ethanone
CID 61416058
methyl 4-[(3-bromophenyl)methyl-methylamino]-4-oxobutanoate
CID 94721985
2-[(3-bromophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228425

Frequently Asked Questions

What is the IUPAC name of S-[6-[N-[(3-bromophenyl)methyl]-2-methoxyanilino]-6-oxohexyl] ethanethioate?
The IUPAC name of S-[6-[N-[(3-bromophenyl)methyl]-2-methoxyanilino]-6-oxohexyl] ethanethioate (CID 71615936) is S-[6-[N-[(3-bromophenyl)methyl]-2-methoxyanilino]-6-oxohexyl] ethanethioate.
What is the SMILES notation for S-[6-[N-[(3-bromophenyl)methyl]-2-methoxyanilino]-6-oxohexyl] ethanethioate?
The canonical SMILES for S-[6-[N-[(3-bromophenyl)methyl]-2-methoxyanilino]-6-oxohexyl] ethanethioate is COc1ccccc1N(Cc1cccc(Br)c1)C(=O)CCCCCSC(C)=O.
What is the InChIKey of S-[6-[N-[(3-bromophenyl)methyl]-2-methoxyanilino]-6-oxohexyl] ethanethioate?
The InChIKey is HADYGXVYNFRIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO3S/c1-17(25)28-14-7-3-4-13-22(26)24(16-18-9-8-10-19(23)15-18)20-11-5-6-12-21(20)27-2/h5-6,8-12,15H,3-4,7,13-14,16H2,1-2H3.
What are the key properties of S-[6-[N-[(3-bromophenyl)methyl]-2-methoxyanilino]-6-oxohexyl] ethanethioate?
S-[6-[N-[(3-bromophenyl)methyl]-2-methoxyanilino]-6-oxohexyl] ethanethioate has a molecular weight of 464.43 g/mol, XLogP of 5.83, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[6-[N-[(3-bromophenyl)methyl]-2-methoxyanilino]-6-oxohexyl] ethanethioate is sourced from PubChem (CID 71615936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).