N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-fluoro-4-methylbenzenesulfonamide

C14H18FNO2S — CID 13222560

IUPACN-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-fluoro-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(F)[C@@H]2C[C@H]3CC[C@@H]2C3)cc1
InChIInChI=1S/C14H18FNO2S/c1-10-2-6-13(7-3-10)19(17,18)16(15)14-9-11-4-5-12(14)8-11/h2-3,6-7,11-12,14H,4-5,8-9H2,1H3/t11-,12+,14+/m0/s1
InChIKeyPDQVQUPARWDKBF-OUCADQQQSA-N
MW283.37 g/mol
LogP3.06
Rot. Bonds3

About N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-fluoro-4-methylbenzenesulfonamide

N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-fluoro-4-methylbenzenesulfonamide (PubChem CID 13222560) has the molecular formula C14H18FNO2S and a molecular weight of 283.37 g/mol. Its IUPAC name is N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-fluoro-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-fluoro-4-methylbenzenesulfonamide
PubChem CID13222560
Molecular FormulaC14H18FNO2S
Molecular Weight283.37 g/mol
Exact Mass283.10
IUPAC NameN-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-fluoro-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(F)[C@@H]2C[C@H]3CC[C@@H]2C3)cc1
InChIInChI=1S/C14H18FNO2S/c1-10-2-6-13(7-3-10)19(17,18)16(15)14-9-11-4-5-12(14)8-11/h2-3,6-7,11-12,14H,4-5,8-9H2,1H3/t11-,12+,14+/m0/s1
InChIKeyPDQVQUPARWDKBF-OUCADQQQSA-N
XLogP3.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-fluoro-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-fluoro-4-methylbenzenesulfonamide (CID 13222560) is N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-fluoro-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-fluoro-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-fluoro-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(F)[C@@H]2C[C@H]3CC[C@@H]2C3)cc1.
What is the InChIKey of N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-fluoro-4-methylbenzenesulfonamide?
The InChIKey is PDQVQUPARWDKBF-OUCADQQQSA-N. The full InChI is InChI=1S/C14H18FNO2S/c1-10-2-6-13(7-3-10)19(17,18)16(15)14-9-11-4-5-12(14)8-11/h2-3,6-7,11-12,14H,4-5,8-9H2,1H3/t11-,12+,14+/m0/s1.
What are the key properties of N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-fluoro-4-methylbenzenesulfonamide?
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-fluoro-4-methylbenzenesulfonamide has a molecular weight of 283.37 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-fluoro-4-methylbenzenesulfonamide is sourced from PubChem (CID 13222560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).