4-(2-bicyclo[2.2.1]heptanylsulfonyl)-2-chloroaniline

C13H16ClNO2S — CID 114247052

IUPAC4-(2-bicyclo[2.2.1]heptanylsulfonyl)-2-chloroaniline
SMILESNc1ccc(S(=O)(=O)C2CC3CCC2C3)cc1Cl
InChIInChI=1S/C13H16ClNO2S/c14-11-7-10(3-4-12(11)15)18(16,17)13-6-8-1-2-9(13)5-8/h3-4,7-9,13H,1-2,5-6,15H2
InChIKeyPYJQQUPAWNMUIO-UHFFFAOYSA-N
MW285.80 g/mol
LogP2.88
Rot. Bonds2

About 4-(2-bicyclo[2.2.1]heptanylsulfonyl)-2-chloroaniline

4-(2-bicyclo[2.2.1]heptanylsulfonyl)-2-chloroaniline (PubChem CID 114247052) has the molecular formula C13H16ClNO2S and a molecular weight of 285.80 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]heptanylsulfonyl)-2-chloroaniline.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]heptanylsulfonyl)-2-chloroaniline
PubChem CID114247052
Molecular FormulaC13H16ClNO2S
Molecular Weight285.80 g/mol
Exact Mass285.06
IUPAC Name4-(2-bicyclo[2.2.1]heptanylsulfonyl)-2-chloroaniline
SMILESNc1ccc(S(=O)(=O)C2CC3CCC2C3)cc1Cl
InChIInChI=1S/C13H16ClNO2S/c14-11-7-10(3-4-12(11)15)18(16,17)13-6-8-1-2-9(13)5-8/h3-4,7-9,13H,1-2,5-6,15H2
InChIKeyPYJQQUPAWNMUIO-UHFFFAOYSA-N
XLogP2.88
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-bicyclo[2.2.1]heptanylsulfonyl)-2-chloroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-bicyclo[2.2.1]heptanylsulfonyl)-3-chloroaniline
CID 114247039
(1R,2S,4S)-2-(4-methylphenyl)sulfonylbicyclo[2.2.1]heptane
CID 102426584
2-chloro-4-(3,4-dimethylcyclohexyl)sulfonylaniline
CID 81200947
4-(2-bicyclo[2.2.1]heptanyloxy)-3-chlorobenzenesulfonamide
CID 114245701
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-2-chloroaniline
CID 115329759
2-chloro-4-(2-cyclopentylpyrrolidin-1-yl)sulfonylaniline
CID 115329975
2-chloro-4-(6-oxaspiro[4.5]decan-9-ylsulfonyl)aniline
CID 81200757
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 11878975
4-amino-3-chloro-N-(4,4-dimethylcyclohexyl)benzenesulfonamide
CID 115330142
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 7108898
3-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-5-chloro-4-methylbenzenesulfonamide
CID 63689047
2-chloro-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline
CID 113288420

Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]heptanylsulfonyl)-2-chloroaniline?
The IUPAC name of 4-(2-bicyclo[2.2.1]heptanylsulfonyl)-2-chloroaniline (CID 114247052) is 4-(2-bicyclo[2.2.1]heptanylsulfonyl)-2-chloroaniline.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]heptanylsulfonyl)-2-chloroaniline?
The canonical SMILES for 4-(2-bicyclo[2.2.1]heptanylsulfonyl)-2-chloroaniline is Nc1ccc(S(=O)(=O)C2CC3CCC2C3)cc1Cl.
What is the InChIKey of 4-(2-bicyclo[2.2.1]heptanylsulfonyl)-2-chloroaniline?
The InChIKey is PYJQQUPAWNMUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2S/c14-11-7-10(3-4-12(11)15)18(16,17)13-6-8-1-2-9(13)5-8/h3-4,7-9,13H,1-2,5-6,15H2.
What are the key properties of 4-(2-bicyclo[2.2.1]heptanylsulfonyl)-2-chloroaniline?
4-(2-bicyclo[2.2.1]heptanylsulfonyl)-2-chloroaniline has a molecular weight of 285.80 g/mol, XLogP of 2.88, 2 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]heptanylsulfonyl)-2-chloroaniline is sourced from PubChem (CID 114247052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).