[2-(azepan-1-yl)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate

C19H25BrN2O6S — CID 2382365

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCC(=O)N1CCCCCC1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H25BrN2O6S/c20-16-6-5-15(13-17(16)29(25,26)22-9-11-27-12-10-22)19(24)28-14-18(23)21-7-3-1-2-4-8-21/h5-6,13H,1-4,7-12,14H2
InChIKeyXTMNBYKSIHPNNB-UHFFFAOYSA-N
MW489.39 g/mol
LogP2.03
Rot. Bonds5

About [2-(azepan-1-yl)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate

[2-(azepan-1-yl)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 2382365) has the molecular formula C19H25BrN2O6S and a molecular weight of 489.39 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
PubChem CID2382365
Molecular FormulaC19H25BrN2O6S
Molecular Weight489.39 g/mol
Exact Mass488.06
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCC(=O)N1CCCCCC1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H25BrN2O6S/c20-16-6-5-15(13-17(16)29(25,26)22-9-11-27-12-10-22)19(24)28-14-18(23)21-7-3-1-2-4-8-21/h5-6,13H,1-4,7-12,14H2
InChIKeyXTMNBYKSIHPNNB-UHFFFAOYSA-N
XLogP2.03
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.39
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate (CID 2382365) is [2-(azepan-1-yl)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate is O=C(OCC(=O)N1CCCCCC1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is XTMNBYKSIHPNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN2O6S/c20-16-6-5-15(13-17(16)29(25,26)22-9-11-27-12-10-22)19(24)28-14-18(23)21-7-3-1-2-4-8-21/h5-6,13H,1-4,7-12,14H2.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
[2-(azepan-1-yl)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 489.39 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2382365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).