1-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one

C19H30N2O5S — CID 47068804

IUPAC1-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCN(S(=O)(=O)c2ccc(OCCOC)c(C)c2)CC1
InChIInChI=1S/C19H30N2O5S/c1-4-6-19(22)20-9-5-10-21(12-11-20)27(23,24)17-7-8-18(16(2)15-17)26-14-13-25-3/h7-8,15H,4-6,9-14H2,1-3H3
InChIKeyRPTZIBNLFDKEIP-UHFFFAOYSA-N
MW398.53 g/mol
LogP2.04
Rot. Bonds8

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

1-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one (PubChem CID 47068804) has the molecular formula C19H30N2O5S and a molecular weight of 398.53 g/mol. Its IUPAC name is 1-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one
PubChem CID47068804
Molecular FormulaC19H30N2O5S
Molecular Weight398.53 g/mol
Exact Mass398.19
IUPAC Name1-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCN(S(=O)(=O)c2ccc(OCCOC)c(C)c2)CC1
InChIInChI=1S/C19H30N2O5S/c1-4-6-19(22)20-9-5-10-21(12-11-20)27(23,24)17-7-8-18(16(2)15-17)26-14-13-25-3/h7-8,15H,4-6,9-14H2,1-3H3
InChIKeyRPTZIBNLFDKEIP-UHFFFAOYSA-N
XLogP2.04
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-fluoro-3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796728
2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)-1-pyrrolidin-1-ylethanone
CID 3161694
ethyl 4-(3-methyl-4-propoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 6472617
1-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-4-(4-methylphenyl)-1,4-diazepane
CID 87027482
2-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 55681655
1-[4-(4-ethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796761
1-[4-(1,3-benzoxazol-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796800
1-[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796516
1-(4-heptoxy-3-methylphenyl)sulfonylpiperidine
CID 43845535
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796737
1-[4-(4-methoxy-3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817356

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 1-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one (CID 47068804) is 1-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one is CCCC(=O)N1CCCN(S(=O)(=O)c2ccc(OCCOC)c(C)c2)CC1.
What is the InChIKey of 1-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is RPTZIBNLFDKEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O5S/c1-4-6-19(22)20-9-5-10-21(12-11-20)27(23,24)17-7-8-18(16(2)15-17)26-14-13-25-3/h7-8,15H,4-6,9-14H2,1-3H3.
What are the key properties of 1-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one?
1-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 398.53 g/mol, XLogP of 2.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 47068804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).