2-nitro-N-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide

C16H22N2O4S — CID 99851529

IUPAC2-nitro-N-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide
SMILESCC1(C)[C@@H]2CC[C@]1(C)[C@@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])C2
InChIInChI=1S/C16H22N2O4S/c1-15(2)11-8-9-16(15,3)14(10-11)17-23(21,22)13-7-5-4-6-12(13)18(19)20/h4-7,11,14,17H,8-10H2,1-3H3/t11-,14+,16-/m1/s1
InChIKeyZWOUAHBUIGPPCJ-DIOULYMOSA-N
MW338.43 g/mol
LogP3.09
Rot. Bonds4

About 2-nitro-N-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide

2-nitro-N-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide (PubChem CID 99851529) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-nitro-N-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide.

Molecular Properties

Compound Name2-nitro-N-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide
PubChem CID99851529
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name2-nitro-N-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide
SMILESCC1(C)[C@@H]2CC[C@]1(C)[C@@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])C2
InChIInChI=1S/C16H22N2O4S/c1-15(2)11-8-9-16(15,3)14(10-11)17-23(21,22)13-7-5-4-6-12(13)18(19)20/h4-7,11,14,17H,8-10H2,1-3H3/t11-,14+,16-/m1/s1
InChIKeyZWOUAHBUIGPPCJ-DIOULYMOSA-N
XLogP3.09
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-nitro-N-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide with MolForge

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Related Compounds

N-[4-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfamoyl]phenyl]acetamide
CID 23308718
2-nitro-N-(thian-4-yl)benzenesulfonamide
CID 70967975
2-nitro-N-(1-oxothian-4-yl)benzenesulfonamide
CID 139050589
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-nitrobenzenesulfonamide
CID 6547002
N-[(1S,2S)-2-hydroxycyclohexyl]-2-nitrobenzenesulfonamide
CID 101369255
N-[(1R,2R)-2-aminocyclopentyl]-2-nitrobenzenesulfonamide
CID 95037971
N-(2-chlorocyclohexyl)-2-nitrobenzenesulfonamide
CID 106441995
(1S,2R,4R)-1,7,7-trimethyl-N-phenylbicyclo[2.2.1]heptan-2-amine
CID 22629760
2-nitro-N-(1-propylpiperidin-4-yl)benzenesulfonamide
CID 22772629
1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
CID 54533031
2-nitro-N-[[(1R,5S)-1,3,3-trimethyl-5-[(2-nitrophenyl)sulfonylamino]cyclohexyl]methyl]benzenesulfonamide
CID 98287734
N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 112674555

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide?
The IUPAC name of 2-nitro-N-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide (CID 99851529) is 2-nitro-N-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide.
What is the SMILES notation for 2-nitro-N-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide?
The canonical SMILES for 2-nitro-N-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide is CC1(C)[C@@H]2CC[C@]1(C)[C@@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])C2.
What is the InChIKey of 2-nitro-N-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide?
The InChIKey is ZWOUAHBUIGPPCJ-DIOULYMOSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-15(2)11-8-9-16(15,3)14(10-11)17-23(21,22)13-7-5-4-6-12(13)18(19)20/h4-7,11,14,17H,8-10H2,1-3H3/t11-,14+,16-/m1/s1.
What are the key properties of 2-nitro-N-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide?
2-nitro-N-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide has a molecular weight of 338.43 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide is sourced from PubChem (CID 99851529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).