N-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-1-methylimidazole-4-sulfonamide;hydrochloride

C13H22ClN5O3S — CID 119637781

IUPACN-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-1-methylimidazole-4-sulfonamide;hydrochloride
SMILESCl.Cn1cnc(S(=O)(=O)NCC(=O)N2CCC3CCC(C2)N3)c1
InChIInChI=1S/C13H21N5O3S.ClH/c1-17-8-12(14-9-17)22(20,21)15-6-13(19)18-5-4-10-2-3-11(7-18)16-10;/h8-11,15-16H,2-7H2,1H3;1H
InChIKeyYCEJXZDSXAJSLJ-UHFFFAOYSA-N
MW363.87 g/mol
LogP-0.53
Rot. Bonds4

About N-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-1-methylimidazole-4-sulfonamide;hydrochloride

N-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-1-methylimidazole-4-sulfonamide;hydrochloride (PubChem CID 119637781) has the molecular formula C13H22ClN5O3S and a molecular weight of 363.87 g/mol. Its IUPAC name is N-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-1-methylimidazole-4-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-1-methylimidazole-4-sulfonamide;hydrochloride
PubChem CID119637781
Molecular FormulaC13H22ClN5O3S
Molecular Weight363.87 g/mol
Exact Mass363.11
IUPAC NameN-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-1-methylimidazole-4-sulfonamide;hydrochloride
SMILESCl.Cn1cnc(S(=O)(=O)NCC(=O)N2CCC3CCC(C2)N3)c1
InChIInChI=1S/C13H21N5O3S.ClH/c1-17-8-12(14-9-17)22(20,21)15-6-13(19)18-5-4-10-2-3-11(7-18)16-10;/h8-11,15-16H,2-7H2,1H3;1H
InChIKeyYCEJXZDSXAJSLJ-UHFFFAOYSA-N
XLogP-0.53
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-1-methylimidazole-4-sulfonamide;hydrochloride with MolForge

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Related Compounds

N-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-1-methylimidazole-4-sulfonamide
CID 119624053
N-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide;hydrochloride
CID 119636207
N-[2-[3-(cyclopropylmethyl)morpholin-4-yl]-2-oxoethyl]-1-methylimidazole-4-sulfonamide
CID 136566388
N-[(2S)-2-cyclopropyl-2-hydroxypropyl]-1-methylimidazole-4-sulfonamide
CID 97355129
N-[[(2R)-4-acetylmorpholin-2-yl]methyl]-1-methylimidazole-4-sulfonamide
CID 125435518
N-(2,3-dihydroxypropyl)-1-methylimidazole-4-sulfonamide
CID 66175851
N-(2-bromo-2-cyclopropylethyl)-1-methylimidazole-4-sulfonamide
CID 114294580
2-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
CID 62675882
1-methyl-N-(3-morpholin-4-ylpropyl)imidazole-4-sulfonamide;hydrochloride
CID 3078101
1-methyl-N-(pyrrolidin-2-ylmethyl)imidazole-4-sulfonamide
CID 62541638
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone;dihydrochloride
CID 119636826
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylsulfonylpropan-1-one
CID 113284794

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-1-methylimidazole-4-sulfonamide;hydrochloride?
The IUPAC name of N-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-1-methylimidazole-4-sulfonamide;hydrochloride (CID 119637781) is N-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-1-methylimidazole-4-sulfonamide;hydrochloride.
What is the SMILES notation for N-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-1-methylimidazole-4-sulfonamide;hydrochloride?
The canonical SMILES for N-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-1-methylimidazole-4-sulfonamide;hydrochloride is Cl.Cn1cnc(S(=O)(=O)NCC(=O)N2CCC3CCC(C2)N3)c1.
What is the InChIKey of N-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-1-methylimidazole-4-sulfonamide;hydrochloride?
The InChIKey is YCEJXZDSXAJSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3S.ClH/c1-17-8-12(14-9-17)22(20,21)15-6-13(19)18-5-4-10-2-3-11(7-18)16-10;/h8-11,15-16H,2-7H2,1H3;1H.
What are the key properties of N-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-1-methylimidazole-4-sulfonamide;hydrochloride?
N-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-1-methylimidazole-4-sulfonamide;hydrochloride has a molecular weight of 363.87 g/mol, XLogP of -0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-1-methylimidazole-4-sulfonamide;hydrochloride is sourced from PubChem (CID 119637781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).