9-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane

C14H18ClN3O4S — CID 120719800

IUPAC9-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCc1c(Cl)cc(S(=O)(=O)N2C3CCNCC2CC3)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18ClN3O4S/c1-9-13(15)6-12(7-14(9)18(19)20)23(21,22)17-10-2-3-11(17)8-16-5-4-10/h6-7,10-11,16H,2-5,8H2,1H3
InChIKeyNKRXHUXLBQSVIY-UHFFFAOYSA-N
MW359.84 g/mol
LogP2.07
Rot. Bonds3

About 9-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane

9-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 120719800) has the molecular formula C14H18ClN3O4S and a molecular weight of 359.84 g/mol. Its IUPAC name is 9-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name9-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID120719800
Molecular FormulaC14H18ClN3O4S
Molecular Weight359.84 g/mol
Exact Mass359.07
IUPAC Name9-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCc1c(Cl)cc(S(=O)(=O)N2C3CCNCC2CC3)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18ClN3O4S/c1-9-13(15)6-12(7-14(9)18(19)20)23(21,22)17-10-2-3-11(17)8-16-5-4-10/h6-7,10-11,16H,2-5,8H2,1H3
InChIKeyNKRXHUXLBQSVIY-UHFFFAOYSA-N
XLogP2.07
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.84
LogP ≤ 52.07
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

9-(3,5-dichloro-4-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719225
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine
CID 120726084
9-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719441
9-(4-methylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719614
9-(3,4-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719391
9-(4-fluoro-3,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719779
(4aS,8aS)-2-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11933547
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylic acid
CID 45290860
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
CID 119962942
9-(4-fluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719189
9-(2-chloro-3-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719229
1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 120582971

Frequently Asked Questions

What is the IUPAC name of 9-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 9-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (CID 120719800) is 9-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 9-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 9-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is Cc1c(Cl)cc(S(=O)(=O)N2C3CCNCC2CC3)cc1[N+](=O)[O-].
What is the InChIKey of 9-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is NKRXHUXLBQSVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O4S/c1-9-13(15)6-12(7-14(9)18(19)20)23(21,22)17-10-2-3-11(17)8-16-5-4-10/h6-7,10-11,16H,2-5,8H2,1H3.
What are the key properties of 9-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
9-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 359.84 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 120719800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).