N-[(1-ethylpyrrolidin-2-yl)methyl]-8-(methylsulfamoyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide

C18H27N3O5S — CID 20544723

IUPACN-[(1-ethylpyrrolidin-2-yl)methyl]-8-(methylsulfamoyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
SMILESCCN1CCCC1CNC(=O)c1cc(S(=O)(=O)NC)cc2c1OCCCO2
InChIInChI=1S/C18H27N3O5S/c1-3-21-7-4-6-13(21)12-20-18(22)15-10-14(27(23,24)19-2)11-16-17(15)26-9-5-8-25-16/h10-11,13,19H,3-9,12H2,1-2H3,(H,20,22)
InChIKeyNKPCDOPSLWQGBH-UHFFFAOYSA-N
MW397.50 g/mol
LogP0.97
Rot. Bonds6

About N-[(1-ethylpyrrolidin-2-yl)methyl]-8-(methylsulfamoyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide

N-[(1-ethylpyrrolidin-2-yl)methyl]-8-(methylsulfamoyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide (PubChem CID 20544723) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-2-yl)methyl]-8-(methylsulfamoyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-2-yl)methyl]-8-(methylsulfamoyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
PubChem CID20544723
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC NameN-[(1-ethylpyrrolidin-2-yl)methyl]-8-(methylsulfamoyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
SMILESCCN1CCCC1CNC(=O)c1cc(S(=O)(=O)NC)cc2c1OCCCO2
InChIInChI=1S/C18H27N3O5S/c1-3-21-7-4-6-13(21)12-20-18(22)15-10-14(27(23,24)19-2)11-16-17(15)26-9-5-8-25-16/h10-11,13,19H,3-9,12H2,1-2H3,(H,20,22)
InChIKeyNKPCDOPSLWQGBH-UHFFFAOYSA-N
XLogP0.97
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-8-(methylsulfamoyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-8-(methylsulfamoyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide (CID 20544723) is N-[(1-ethylpyrrolidin-2-yl)methyl]-8-(methylsulfamoyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide.
What is the SMILES notation for N-[(1-ethylpyrrolidin-2-yl)methyl]-8-(methylsulfamoyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The canonical SMILES for N-[(1-ethylpyrrolidin-2-yl)methyl]-8-(methylsulfamoyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide is CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)NC)cc2c1OCCCO2.
What is the InChIKey of N-[(1-ethylpyrrolidin-2-yl)methyl]-8-(methylsulfamoyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The InChIKey is NKPCDOPSLWQGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-3-21-7-4-6-13(21)12-20-18(22)15-10-14(27(23,24)19-2)11-16-17(15)26-9-5-8-25-16/h10-11,13,19H,3-9,12H2,1-2H3,(H,20,22).
What are the key properties of N-[(1-ethylpyrrolidin-2-yl)methyl]-8-(methylsulfamoyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
N-[(1-ethylpyrrolidin-2-yl)methyl]-8-(methylsulfamoyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-2-yl)methyl]-8-(methylsulfamoyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide is sourced from PubChem (CID 20544723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).