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

C18H28N2O3S — CID 110797979

IUPAC2-ethyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C18H28N2O3S/c1-4-16(5-2)18(21)19-11-6-12-20(14-13-19)24(22,23)17-9-7-15(3)8-10-17/h7-10,16H,4-6,11-14H2,1-3H3
InChIKeyFDZJUBUMRFYDSC-UHFFFAOYSA-N
MW352.50 g/mol
LogP2.65
Rot. Bonds5

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

2-ethyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one (PubChem CID 110797979) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is 2-ethyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
PubChem CID110797979
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name2-ethyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C18H28N2O3S/c1-4-16(5-2)18(21)19-11-6-12-20(14-13-19)24(22,23)17-9-7-15(3)8-10-17/h7-10,16H,4-6,11-14H2,1-3H3
InChIKeyFDZJUBUMRFYDSC-UHFFFAOYSA-N
XLogP2.65
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-ethyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one 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

(2R)-2-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 93239817
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 17191200
ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799188
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-ethylbutan-1-one
CID 78780243
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 849899
N-(4-methylphenyl)-2-[1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylacetamide
CID 43054521
cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 38838505
N-[(4-methylphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 23849761
2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methylpentan-1-one
CID 119696007
N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-4-methylbenzamide
CID 24552239
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
2-methyl-1-[4-[4-(2-methylpropyl)phenyl]sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796956

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one (CID 110797979) is 2-ethyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one is CCC(CC)C(=O)N1CCCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 2-ethyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is FDZJUBUMRFYDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-4-16(5-2)18(21)19-11-6-12-20(14-13-19)24(22,23)17-9-7-15(3)8-10-17/h7-10,16H,4-6,11-14H2,1-3H3.
What are the key properties of 2-ethyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one?
2-ethyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 352.50 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 110797979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).