N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitrobenzenesulfonamide

C13H16N2O4S — CID 7462489

IUPACN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C13H16N2O4S/c16-15(17)11-3-5-12(6-4-11)20(18,19)14-13-8-9-1-2-10(13)7-9/h3-6,9-10,13-14H,1-2,7-8H2/t9-,10-,13-/m0/s1
InChIKeyYUFKLKBIXHGELG-KWBADKCTSA-N
MW296.35 g/mol
LogP2.06
Rot. Bonds4

About N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitrobenzenesulfonamide

N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitrobenzenesulfonamide (PubChem CID 7462489) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitrobenzenesulfonamide
PubChem CID7462489
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C13H16N2O4S/c16-15(17)11-3-5-12(6-4-11)20(18,19)14-13-8-9-1-2-10(13)7-9/h3-6,9-10,13-14H,1-2,7-8H2/t9-,10-,13-/m0/s1
InChIKeyYUFKLKBIXHGELG-KWBADKCTSA-N
XLogP2.06
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.06
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'}

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Related Compounds

N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-nitrobenzenesulfonamide
CID 11905784
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-chlorobenzenesulfonamide
CID 98084772
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-chlorobenzenesulfonamide
CID 50898130
N-(2-bicyclo[2.2.1]heptanyl)-4-chlorobenzenesulfonamide
CID 2894402
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide
CID 11878164
N-(2-bicyclo[2.2.1]heptanylmethyl)-4-nitrobenzenesulfonamide
CID 4003655
N-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-4-nitrobenzenesulfonamide
CID 7064921
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-nitrobenzenesulfonamide
CID 6547002
N-(2-bicyclo[2.2.1]heptanyl)-4-ethoxybenzenesulfonamide
CID 4297774
N-(2-bromocyclohexyl)-4-nitrobenzenesulfonamide
CID 106441050
N-[(1S,2R)-2-hydroxycyclohexyl]-4-nitrobenzenesulfonamide
CID 40617850
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]naphthalene-2-sulfonamide
CID 7333463

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitrobenzenesulfonamide (CID 7462489) is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1.
What is the InChIKey of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitrobenzenesulfonamide?
The InChIKey is YUFKLKBIXHGELG-KWBADKCTSA-N. The full InChI is InChI=1S/C13H16N2O4S/c16-15(17)11-3-5-12(6-4-11)20(18,19)14-13-8-9-1-2-10(13)7-9/h3-6,9-10,13-14H,1-2,7-8H2/t9-,10-,13-/m0/s1.
What are the key properties of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitrobenzenesulfonamide?
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitrobenzenesulfonamide has a molecular weight of 296.35 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 7462489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).