N-[4-[[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide;hydrochloride

C18H27ClN4O4S — CID 119638514

IUPACN-[4-[[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide;hydrochloride
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N2CCC3CCC(C2)N3)cc1.Cl
InChIInChI=1S/C18H26N4O4S.ClH/c1-13(23)19-14-5-7-17(8-6-14)27(25,26)21(2)12-18(24)22-10-9-15-3-4-16(11-22)20-15;/h5-8,15-16,20H,3-4,9-12H2,1-2H3,(H,19,23);1H
InChIKeyMZYWUKDOWZCTTJ-UHFFFAOYSA-N
MW430.96 g/mol
LogP1.04
Rot. Bonds5

About N-[4-[[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide;hydrochloride

N-[4-[[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide;hydrochloride (PubChem CID 119638514) has the molecular formula C18H27ClN4O4S and a molecular weight of 430.96 g/mol. Its IUPAC name is N-[4-[[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide;hydrochloride
PubChem CID119638514
Molecular FormulaC18H27ClN4O4S
Molecular Weight430.96 g/mol
Exact Mass430.14
IUPAC NameN-[4-[[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide;hydrochloride
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N2CCC3CCC(C2)N3)cc1.Cl
InChIInChI=1S/C18H26N4O4S.ClH/c1-13(23)19-14-5-7-17(8-6-14)27(25,26)21(2)12-18(24)22-10-9-15-3-4-16(11-22)20-15;/h5-8,15-16,20H,3-4,9-12H2,1-2H3,(H,19,23);1H
InChIKeyMZYWUKDOWZCTTJ-UHFFFAOYSA-N
XLogP1.04
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide;hydrochloride?
The IUPAC name of N-[4-[[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide;hydrochloride (CID 119638514) is N-[4-[[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide;hydrochloride.
What is the SMILES notation for N-[4-[[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide;hydrochloride?
The canonical SMILES for N-[4-[[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide;hydrochloride is CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N2CCC3CCC(C2)N3)cc1.Cl.
What is the InChIKey of N-[4-[[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide;hydrochloride?
The InChIKey is MZYWUKDOWZCTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4S.ClH/c1-13(23)19-14-5-7-17(8-6-14)27(25,26)21(2)12-18(24)22-10-9-15-3-4-16(11-22)20-15;/h5-8,15-16,20H,3-4,9-12H2,1-2H3,(H,19,23);1H.
What are the key properties of N-[4-[[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide;hydrochloride?
N-[4-[[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide;hydrochloride has a molecular weight of 430.96 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide;hydrochloride is sourced from PubChem (CID 119638514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).