[2-(azepan-1-yl)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate

C23H28N2O6S — CID 2445967

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C23H28N2O6S/c1-24(20-9-5-6-10-21(20)30-2)32(28,29)19-13-11-18(12-14-19)23(27)31-17-22(26)25-15-7-3-4-8-16-25/h5-6,9-14H,3-4,7-8,15-17H2,1-2H3
InChIKeyPACSBKTXGZAZFU-UHFFFAOYSA-N
MW460.55 g/mol
LogP3.08
Rot. Bonds7

About [2-(azepan-1-yl)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate

[2-(azepan-1-yl)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate (PubChem CID 2445967) has the molecular formula C23H28N2O6S and a molecular weight of 460.55 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
PubChem CID2445967
Molecular FormulaC23H28N2O6S
Molecular Weight460.55 g/mol
Exact Mass460.17
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C23H28N2O6S/c1-24(20-9-5-6-10-21(20)30-2)32(28,29)19-13-11-18(12-14-19)23(27)31-17-22(26)25-15-7-3-4-8-16-25/h5-6,9-14H,3-4,7-8,15-17H2,1-2H3
InChIKeyPACSBKTXGZAZFU-UHFFFAOYSA-N
XLogP3.08
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 53.08
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-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate (CID 2445967) is [2-(azepan-1-yl)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate is COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCCCCC2)cc1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The InChIKey is PACSBKTXGZAZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6S/c1-24(20-9-5-6-10-21(20)30-2)32(28,29)19-13-11-18(12-14-19)23(27)31-17-22(26)25-15-7-3-4-8-16-25/h5-6,9-14H,3-4,7-8,15-17H2,1-2H3.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
[2-(azepan-1-yl)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate has a molecular weight of 460.55 g/mol, XLogP of 3.08, 7 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-[(2-methoxyphenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 2445967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).