2-ethoxy-N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]benzamide

C22H26FN3O5S — CID 24552245

IUPAC2-ethoxy-N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
SMILESCCOc1ccccc1C(=O)NCC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26FN3O5S/c1-2-31-20-7-4-3-6-19(20)22(28)24-16-21(27)25-12-5-13-26(15-14-25)32(29,30)18-10-8-17(23)9-11-18/h3-4,6-11H,2,5,12-16H2,1H3,(H,24,28)
InChIKeyJXKBWTGPAMDIIW-UHFFFAOYSA-N
MW463.53 g/mol
LogP1.88
Rot. Bonds7

About 2-ethoxy-N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]benzamide

2-ethoxy-N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]benzamide (PubChem CID 24552245) has the molecular formula C22H26FN3O5S and a molecular weight of 463.53 g/mol. Its IUPAC name is 2-ethoxy-N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name2-ethoxy-N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
PubChem CID24552245
Molecular FormulaC22H26FN3O5S
Molecular Weight463.53 g/mol
Exact Mass463.16
IUPAC Name2-ethoxy-N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
SMILESCCOc1ccccc1C(=O)NCC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26FN3O5S/c1-2-31-20-7-4-3-6-19(20)22(28)24-16-21(27)25-12-5-13-26(15-14-25)32(29,30)18-10-8-17(23)9-11-18/h3-4,6-11H,2,5,12-16H2,1H3,(H,24,28)
InChIKeyJXKBWTGPAMDIIW-UHFFFAOYSA-N
XLogP1.88
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-4-methylbenzamide
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N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2-fluorobenzamide
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2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
The IUPAC name of 2-ethoxy-N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]benzamide (CID 24552245) is 2-ethoxy-N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for 2-ethoxy-N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
The canonical SMILES for 2-ethoxy-N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]benzamide is CCOc1ccccc1C(=O)NCC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-ethoxy-N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
The InChIKey is JXKBWTGPAMDIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O5S/c1-2-31-20-7-4-3-6-19(20)22(28)24-16-21(27)25-12-5-13-26(15-14-25)32(29,30)18-10-8-17(23)9-11-18/h3-4,6-11H,2,5,12-16H2,1H3,(H,24,28).
What are the key properties of 2-ethoxy-N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
2-ethoxy-N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]benzamide has a molecular weight of 463.53 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 24552245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).