N-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide;hydrochloride

C19H30ClN3O3S — CID 119636207

IUPACN-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide;hydrochloride
SMILESCc1cc(C)c(S(=O)(=O)NCCC(=O)N2CCC3CCC(C2)N3)c(C)c1.Cl
InChIInChI=1S/C19H29N3O3S.ClH/c1-13-10-14(2)19(15(3)11-13)26(24,25)20-8-6-18(23)22-9-7-16-4-5-17(12-22)21-16;/h10-11,16-17,20-21H,4-9,12H2,1-3H3;1H
InChIKeyPDTLZRGBIGHIBW-UHFFFAOYSA-N
MW415.99 g/mol
LogP2.05
Rot. Bonds5

About N-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide;hydrochloride

N-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide;hydrochloride (PubChem CID 119636207) has the molecular formula C19H30ClN3O3S and a molecular weight of 415.99 g/mol. Its IUPAC name is N-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide;hydrochloride
PubChem CID119636207
Molecular FormulaC19H30ClN3O3S
Molecular Weight415.99 g/mol
Exact Mass415.17
IUPAC NameN-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide;hydrochloride
SMILESCc1cc(C)c(S(=O)(=O)NCCC(=O)N2CCC3CCC(C2)N3)c(C)c1.Cl
InChIInChI=1S/C19H29N3O3S.ClH/c1-13-10-14(2)19(15(3)11-13)26(24,25)20-8-6-18(23)22-9-7-16-4-5-17(12-22)21-16;/h10-11,16-17,20-21H,4-9,12H2,1-3H3;1H
InChIKeyPDTLZRGBIGHIBW-UHFFFAOYSA-N
XLogP2.05
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.99
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide;hydrochloride with MolForge

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Related Compounds

N-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide
CID 119373971
N-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide;hydrochloride
CID 120817816
N-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide
CID 17420710
2,4,6-trimethyl-N-[3-[4-(4-methylbenzoyl)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 55955439
N-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 119638499
N-[3-(4-benzoylpiperidin-1-yl)-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide
CID 38175688
N-[3-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide
CID 55516839
N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;hydrochloride
CID 119413364
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylsulfonylpropan-1-one
CID 113284794
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[(3,5-dimethylphenyl)methylsulfanyl]ethanone;hydrochloride
CID 154889834
2,3,5,6-tetramethyl-N-[3-(4-methylsulfonylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 90586392
N-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-1-methylimidazole-4-sulfonamide;hydrochloride
CID 119637781

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide;hydrochloride (CID 119636207) is N-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide;hydrochloride is Cc1cc(C)c(S(=O)(=O)NCCC(=O)N2CCC3CCC(C2)N3)c(C)c1.Cl.
What is the InChIKey of N-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide;hydrochloride?
The InChIKey is PDTLZRGBIGHIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S.ClH/c1-13-10-14(2)19(15(3)11-13)26(24,25)20-8-6-18(23)22-9-7-16-4-5-17(12-22)21-16;/h10-11,16-17,20-21H,4-9,12H2,1-3H3;1H.
What are the key properties of N-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide;hydrochloride?
N-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide;hydrochloride has a molecular weight of 415.99 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119636207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).