2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4-chloroaniline

C12H15ClN2O2S — CID 54981206

IUPAC2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4-chloroaniline
SMILESNc1ccc(Cl)cc1S(=O)(=O)N1CC2CCC1C2
InChIInChI=1S/C12H15ClN2O2S/c13-9-2-4-11(14)12(6-9)18(16,17)15-7-8-1-3-10(15)5-8/h2,4,6,8,10H,1,3,5,7,14H2
InChIKeySWXXBXXBMNJGEM-UHFFFAOYSA-N
MW286.78 g/mol
LogP2.10
Rot. Bonds2

About 2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4-chloroaniline

2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4-chloroaniline (PubChem CID 54981206) has the molecular formula C12H15ClN2O2S and a molecular weight of 286.78 g/mol. Its IUPAC name is 2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4-chloroaniline.

Molecular Properties

Compound Name2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4-chloroaniline
PubChem CID54981206
Molecular FormulaC12H15ClN2O2S
Molecular Weight286.78 g/mol
Exact Mass286.05
IUPAC Name2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4-chloroaniline
SMILESNc1ccc(Cl)cc1S(=O)(=O)N1CC2CCC1C2
InChIInChI=1S/C12H15ClN2O2S/c13-9-2-4-11(14)12(6-9)18(16,17)15-7-8-1-3-10(15)5-8/h2,4,6,8,10H,1,3,5,7,14H2
InChIKeySWXXBXXBMNJGEM-UHFFFAOYSA-N
XLogP2.10
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 52.10
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

2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-5-chloroaniline
CID 54980911
2-(2-amino-5-chlorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856347
2-(4-bromo-2,6-dichlorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane
CID 47306359
4-chloro-2-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline
CID 61126558
4-chloro-2-(4-methylpiperazin-1-yl)sulfonylaniline
CID 54888361
1-(2-amino-5-chlorophenyl)sulfonylpiperidin-3-ol
CID 55021128
4-chloro-2-(3-methylmorpholin-4-yl)sulfonylaniline
CID 54888902
4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-3-methylbenzenecarbothioamide
CID 106997932
3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-4-nitroaniline
CID 62158787
[2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4-fluorophenyl]methanol
CID 102919788
4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-2-chlorobenzoic acid
CID 104656470
(1S,4S)-2-azabicyclo[2.2.1]heptane-2-sulfonyl chloride
CID 98125096

Frequently Asked Questions

What is the IUPAC name of 2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4-chloroaniline?
The IUPAC name of 2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4-chloroaniline (CID 54981206) is 2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4-chloroaniline.
What is the SMILES notation for 2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4-chloroaniline?
The canonical SMILES for 2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4-chloroaniline is Nc1ccc(Cl)cc1S(=O)(=O)N1CC2CCC1C2.
What is the InChIKey of 2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4-chloroaniline?
The InChIKey is SWXXBXXBMNJGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2S/c13-9-2-4-11(14)12(6-9)18(16,17)15-7-8-1-3-10(15)5-8/h2,4,6,8,10H,1,3,5,7,14H2.
What are the key properties of 2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4-chloroaniline?
2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4-chloroaniline has a molecular weight of 286.78 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4-chloroaniline is sourced from PubChem (CID 54981206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).