ethyl 2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetate

C15H20F2N2O4S — CID 52788016

IUPACethyl 2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetate
SMILESCCOC(=O)CN1CCCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C15H20F2N2O4S/c1-2-23-15(20)11-18-6-3-7-19(9-8-18)24(21,22)14-10-12(16)4-5-13(14)17/h4-5,10H,2-3,6-9,11H2,1H3
InChIKeyXSTGBQPKIUAWKE-UHFFFAOYSA-N
MW362.40 g/mol
LogP1.22
Rot. Bonds5

About ethyl 2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetate

ethyl 2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetate (PubChem CID 52788016) has the molecular formula C15H20F2N2O4S and a molecular weight of 362.40 g/mol. Its IUPAC name is ethyl 2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetate
PubChem CID52788016
Molecular FormulaC15H20F2N2O4S
Molecular Weight362.40 g/mol
Exact Mass362.11
IUPAC Nameethyl 2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetate
SMILESCCOC(=O)CN1CCCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C15H20F2N2O4S/c1-2-23-15(20)11-18-6-3-7-19(9-8-18)24(21,22)14-10-12(16)4-5-13(14)17/h4-5,10H,2-3,6-9,11H2,1H3
InChIKeyXSTGBQPKIUAWKE-UHFFFAOYSA-N
XLogP1.22
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetate 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

N-tert-butyl-2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 8843472
2-chloro-5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]sulfonyl-4-fluorobenzoic acid
CID 3741176
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8796632
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-propylacetamide
CID 17451454
ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 78797808
tert-butyl 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetate
CID 8771407
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 8796602
N-butyl-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 26630104
(2R)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]butan-2-ol
CID 111487243
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8796871
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]ethanol
CID 43392116
2-[4-(2-fluoro-5-methylphenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 39626456

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetate (CID 52788016) is ethyl 2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetate is CCOC(=O)CN1CCCN(S(=O)(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of ethyl 2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetate?
The InChIKey is XSTGBQPKIUAWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O4S/c1-2-23-15(20)11-18-6-3-7-19(9-8-18)24(21,22)14-10-12(16)4-5-13(14)17/h4-5,10H,2-3,6-9,11H2,1H3.
What are the key properties of ethyl 2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetate?
ethyl 2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetate has a molecular weight of 362.40 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetate is sourced from PubChem (CID 52788016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).