3-chloro-4-[(6-methyl-2-pyridinyl)methylsulfonyl]aniline

C13H13ClN2O2S — CID 81181655

IUPAC3-chloro-4-[(6-methyl-2-pyridinyl)methylsulfonyl]aniline
SMILESCc1cccc(CS(=O)(=O)c2ccc(N)cc2Cl)n1
InChIInChI=1S/C13H13ClN2O2S/c1-9-3-2-4-11(16-9)8-19(17,18)13-6-5-10(15)7-12(13)14/h2-7H,8,15H2,1H3
InChIKeyYOOZDIBVZYGSGT-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.60
Rot. Bonds3

About 3-chloro-4-[(6-methyl-2-pyridinyl)methylsulfonyl]aniline

3-chloro-4-[(6-methyl-2-pyridinyl)methylsulfonyl]aniline (PubChem CID 81181655) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is 3-chloro-4-[(6-methyl-2-pyridinyl)methylsulfonyl]aniline.

Molecular Properties

Compound Name3-chloro-4-[(6-methyl-2-pyridinyl)methylsulfonyl]aniline
PubChem CID81181655
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Name3-chloro-4-[(6-methyl-2-pyridinyl)methylsulfonyl]aniline
SMILESCc1cccc(CS(=O)(=O)c2ccc(N)cc2Cl)n1
InChIInChI=1S/C13H13ClN2O2S/c1-9-3-2-4-11(16-9)8-19(17,18)13-6-5-10(15)7-12(13)14/h2-7H,8,15H2,1H3
InChIKeyYOOZDIBVZYGSGT-UHFFFAOYSA-N
XLogP2.60
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[(3-chlorophenyl)methylsulfonyl]aniline
CID 81182717
3-chloro-4-[(4-fluorophenyl)methylsulfonyl]aniline
CID 81182049
3-chloro-4-[(4-methoxyphenyl)methylsulfonyl]aniline
CID 81182142
3-chloro-4-[(3-chloro-4-fluorophenyl)methylsulfonyl]aniline
CID 103042381
3-chloro-4-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]aniline
CID 81181970
3-chloro-4-[2-(6-methyl-2-pyridinyl)ethoxy]aniline
CID 13376043
3-chloro-4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)aniline
CID 81184275
3-chloro-4-(3-ethylsulfonylpropylsulfonyl)aniline
CID 81182563
3-[(3,4-dichlorophenyl)methylsulfonyl]-4-methylaniline
CID 81190952
4-[(2-chloro-3-fluorophenyl)methylsulfonyl]-3-methylaniline
CID 115984741
2-[(6-methyl-2-pyridinyl)methylsulfonyl]ethanamine
CID 81174634
5-amino-2-fluoro-3-methyl-N-[(6-methyl-2-pyridinyl)methyl]benzenesulfonamide
CID 80628498

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(6-methyl-2-pyridinyl)methylsulfonyl]aniline?
The IUPAC name of 3-chloro-4-[(6-methyl-2-pyridinyl)methylsulfonyl]aniline (CID 81181655) is 3-chloro-4-[(6-methyl-2-pyridinyl)methylsulfonyl]aniline.
What is the SMILES notation for 3-chloro-4-[(6-methyl-2-pyridinyl)methylsulfonyl]aniline?
The canonical SMILES for 3-chloro-4-[(6-methyl-2-pyridinyl)methylsulfonyl]aniline is Cc1cccc(CS(=O)(=O)c2ccc(N)cc2Cl)n1.
What is the InChIKey of 3-chloro-4-[(6-methyl-2-pyridinyl)methylsulfonyl]aniline?
The InChIKey is YOOZDIBVZYGSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-9-3-2-4-11(16-9)8-19(17,18)13-6-5-10(15)7-12(13)14/h2-7H,8,15H2,1H3.
What are the key properties of 3-chloro-4-[(6-methyl-2-pyridinyl)methylsulfonyl]aniline?
3-chloro-4-[(6-methyl-2-pyridinyl)methylsulfonyl]aniline has a molecular weight of 296.78 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(6-methyl-2-pyridinyl)methylsulfonyl]aniline is sourced from PubChem (CID 81181655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).