4-(2-bicyclo[2.2.1]heptanylmethylsulfonyl)aniline

C14H19NO2S — CID 79561506

IUPAC4-(2-bicyclo[2.2.1]heptanylmethylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)CC2CC3CCC2C3)cc1
InChIInChI=1S/C14H19NO2S/c15-13-3-5-14(6-4-13)18(16,17)9-12-8-10-1-2-11(12)7-10/h3-6,10-12H,1-2,7-9,15H2
InChIKeyPBTWVBUQCUASLI-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.48
Rot. Bonds3

About 4-(2-bicyclo[2.2.1]heptanylmethylsulfonyl)aniline

4-(2-bicyclo[2.2.1]heptanylmethylsulfonyl)aniline (PubChem CID 79561506) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]heptanylmethylsulfonyl)aniline.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]heptanylmethylsulfonyl)aniline
PubChem CID79561506
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name4-(2-bicyclo[2.2.1]heptanylmethylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)CC2CC3CCC2C3)cc1
InChIInChI=1S/C14H19NO2S/c15-13-3-5-14(6-4-13)18(16,17)9-12-8-10-1-2-11(12)7-10/h3-6,10-12H,1-2,7-9,15H2
InChIKeyPBTWVBUQCUASLI-UHFFFAOYSA-N
XLogP2.48
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-N-methylbenzenesulfonamide
CID 63689580
3-(2-bicyclo[2.2.1]heptanylmethylsulfonyl)-2-methylbenzoic acid
CID 81436656
4-amino-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]benzenesulfonamide
CID 98148800
(E)-4-(4-aminophenyl)-1-(2-bicyclo[2.2.1]heptanyl)but-3-en-2-one
CID 116605647
4-amino-N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]benzenesulfonamide
CID 98055018
(1S,2S,4R)-2-ethylbicyclo[2.2.1]heptane
CID 124524751
N-[4-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylsulfamoyl]phenyl]acetamide
CID 7309353
4-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-3-methoxybenzenesulfonamide
CID 81441291
3-amino-4-(2-bicyclo[2.2.1]heptanylmethyl)-N-ethylbenzenesulfonamide
CID 158479965
[4-[4-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyphenyl]sulfonylphenyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 98398578
[4-[4-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyphenyl]sulfonylphenyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 129376545
[4-[4-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyphenyl]sulfonylphenyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 98398577

Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]heptanylmethylsulfonyl)aniline?
The IUPAC name of 4-(2-bicyclo[2.2.1]heptanylmethylsulfonyl)aniline (CID 79561506) is 4-(2-bicyclo[2.2.1]heptanylmethylsulfonyl)aniline.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]heptanylmethylsulfonyl)aniline?
The canonical SMILES for 4-(2-bicyclo[2.2.1]heptanylmethylsulfonyl)aniline is Nc1ccc(S(=O)(=O)CC2CC3CCC2C3)cc1.
What is the InChIKey of 4-(2-bicyclo[2.2.1]heptanylmethylsulfonyl)aniline?
The InChIKey is PBTWVBUQCUASLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c15-13-3-5-14(6-4-13)18(16,17)9-12-8-10-1-2-11(12)7-10/h3-6,10-12H,1-2,7-9,15H2.
What are the key properties of 4-(2-bicyclo[2.2.1]heptanylmethylsulfonyl)aniline?
4-(2-bicyclo[2.2.1]heptanylmethylsulfonyl)aniline has a molecular weight of 265.38 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]heptanylmethylsulfonyl)aniline is sourced from PubChem (CID 79561506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).