3-(3-methyl-4-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

C14H20ClN3O4S — CID 119989583

IUPAC3-(3-methyl-4-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCc1cc(S(=O)(=O)N2CCC3CCC(C2)N3)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H19N3O4S.ClH/c1-10-8-13(4-5-14(10)17(18)19)22(20,21)16-7-6-11-2-3-12(9-16)15-11;/h4-5,8,11-12,15H,2-3,6-7,9H2,1H3;1H
InChIKeyKMXGYAWNMDBTIW-UHFFFAOYSA-N
MW361.85 g/mol
LogP1.84
Rot. Bonds3

About 3-(3-methyl-4-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

3-(3-methyl-4-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (PubChem CID 119989583) has the molecular formula C14H20ClN3O4S and a molecular weight of 361.85 g/mol. Its IUPAC name is 3-(3-methyl-4-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.

Molecular Properties

Compound Name3-(3-methyl-4-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
PubChem CID119989583
Molecular FormulaC14H20ClN3O4S
Molecular Weight361.85 g/mol
Exact Mass361.09
IUPAC Name3-(3-methyl-4-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCc1cc(S(=O)(=O)N2CCC3CCC(C2)N3)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H19N3O4S.ClH/c1-10-8-13(4-5-14(10)17(18)19)22(20,21)16-7-6-11-2-3-12(9-16)15-11;/h4-5,8,11-12,15H,2-3,6-7,9H2,1H3;1H
InChIKeyKMXGYAWNMDBTIW-UHFFFAOYSA-N
XLogP1.84
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3,6-dimethyl-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711838
1-(3-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963568
1-(3-methyl-4-nitrophenyl)sulfonyl-N-(methylsulfamoyl)piperidin-4-amine
CID 100673956
3-(4-bromo-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989517
N-[5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methylphenyl]acetamide
CID 119989372
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-methyl-4-nitrophenyl)methanone
CID 81486470
3-(3-bromo-5-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711797
3-naphthalen-2-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989319
3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989478
3-(2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989146
1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959764
3-(4-fluoro-3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711818

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-4-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The IUPAC name of 3-(3-methyl-4-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (CID 119989583) is 3-(3-methyl-4-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.
What is the SMILES notation for 3-(3-methyl-4-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The canonical SMILES for 3-(3-methyl-4-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is Cc1cc(S(=O)(=O)N2CCC3CCC(C2)N3)ccc1[N+](=O)[O-].Cl.
What is the InChIKey of 3-(3-methyl-4-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The InChIKey is KMXGYAWNMDBTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S.ClH/c1-10-8-13(4-5-14(10)17(18)19)22(20,21)16-7-6-11-2-3-12(9-16)15-11;/h4-5,8,11-12,15H,2-3,6-7,9H2,1H3;1H.
What are the key properties of 3-(3-methyl-4-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
3-(3-methyl-4-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride has a molecular weight of 361.85 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-4-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is sourced from PubChem (CID 119989583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).