2-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]-N,N-dimethylacetamide

C19H31N3O5S — CID 55681655

IUPAC2-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCOCCOc1ccc(S(=O)(=O)N2CCCN(CC(=O)N(C)C)CC2)cc1C
InChIInChI=1S/C19H31N3O5S/c1-16-14-17(6-7-18(16)27-13-12-26-4)28(24,25)22-9-5-8-21(10-11-22)15-19(23)20(2)3/h6-7,14H,5,8-13,15H2,1-4H3
InChIKeySGJSNQCUSCIOCZ-UHFFFAOYSA-N
MW413.54 g/mol
LogP0.80
Rot. Bonds8

About 2-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]-N,N-dimethylacetamide

2-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]-N,N-dimethylacetamide (PubChem CID 55681655) has the molecular formula C19H31N3O5S and a molecular weight of 413.54 g/mol. Its IUPAC name is 2-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]-N,N-dimethylacetamide
PubChem CID55681655
Molecular FormulaC19H31N3O5S
Molecular Weight413.54 g/mol
Exact Mass413.20
IUPAC Name2-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCOCCOc1ccc(S(=O)(=O)N2CCCN(CC(=O)N(C)C)CC2)cc1C
InChIInChI=1S/C19H31N3O5S/c1-16-14-17(6-7-18(16)27-13-12-26-4)28(24,25)22-9-5-8-21(10-11-22)15-19(23)20(2)3/h6-7,14H,5,8-13,15H2,1-4H3
InChIKeySGJSNQCUSCIOCZ-UHFFFAOYSA-N
XLogP0.80
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(azepan-1-yl)-2-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonylpiperazin-1-yl]ethanone
CID 55639416
1-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 47068804
1-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-4-(4-methylphenyl)-1,4-diazepane
CID 87027482
4-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703692
ethyl 4-(3-methyl-4-propoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 6472617
2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)-1-pyrrolidin-1-ylethanone
CID 3161694
1-(4-heptoxy-3-methylphenyl)sulfonylpiperidine
CID 43845535
N-methyl-N-[(4-methylphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 27125640
1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 3162885
1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 2985818
2-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetic acid
CID 62825341
1-(4-ethoxy-3-methylphenyl)sulfonyl-3-methylpiperidine
CID 66486200

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]-N,N-dimethylacetamide (CID 55681655) is 2-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]-N,N-dimethylacetamide is COCCOc1ccc(S(=O)(=O)N2CCCN(CC(=O)N(C)C)CC2)cc1C.
What is the InChIKey of 2-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The InChIKey is SGJSNQCUSCIOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O5S/c1-16-14-17(6-7-18(16)27-13-12-26-4)28(24,25)22-9-5-8-21(10-11-22)15-19(23)20(2)3/h6-7,14H,5,8-13,15H2,1-4H3.
What are the key properties of 2-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
2-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]-N,N-dimethylacetamide has a molecular weight of 413.54 g/mol, XLogP of 0.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 55681655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).