3-chloro-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline

C15H16ClNO2S — CID 81185154

IUPAC3-chloro-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline
SMILESCc1ccc(C)c(CS(=O)(=O)c2c(N)cccc2Cl)c1
InChIInChI=1S/C15H16ClNO2S/c1-10-6-7-11(2)12(8-10)9-20(18,19)15-13(16)4-3-5-14(15)17/h3-8H,9,17H2,1-2H3
InChIKeyBPJMPHHPFAVGHE-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.51
Rot. Bonds3

About 3-chloro-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline

3-chloro-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline (PubChem CID 81185154) has the molecular formula C15H16ClNO2S and a molecular weight of 309.82 g/mol. Its IUPAC name is 3-chloro-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline.

Molecular Properties

Compound Name3-chloro-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline
PubChem CID81185154
Molecular FormulaC15H16ClNO2S
Molecular Weight309.82 g/mol
Exact Mass309.06
IUPAC Name3-chloro-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline
SMILESCc1ccc(C)c(CS(=O)(=O)c2c(N)cccc2Cl)c1
InChIInChI=1S/C15H16ClNO2S/c1-10-6-7-11(2)12(8-10)9-20(18,19)15-13(16)4-3-5-14(15)17/h3-8H,9,17H2,1-2H3
InChIKeyBPJMPHHPFAVGHE-UHFFFAOYSA-N
XLogP3.51
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.51
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

3-chloro-2-[(4-methylphenyl)methylsulfonyl]aniline
CID 81185256
3-chloro-2-[(2-chlorophenyl)methylsulfonyl]aniline
CID 81186152
4-[(2-amino-6-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile
CID 114486300
2-[(2,5-dimethylphenyl)methylsulfonyl]-5-methylaniline
CID 81193184
3-chloro-2-[(2,4-difluorophenyl)methylsulfonyl]aniline
CID 81181540
3-chloro-2-(methoxymethylsulfonyl)aniline
CID 81182200
3-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline
CID 104795752
(2,5-dimethylphenyl)methanesulfonamide
CID 69226384
4-bromo-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline
CID 81206936
2-amino-6-chloro-N-[2-(2-methylphenyl)ethyl]benzenesulfonamide
CID 79756335
2-[(2-chloro-4-methylphenyl)methylsulfonyl]-6-methylaniline
CID 106871028
3-chloro-2-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)aniline
CID 81185321

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline?
The IUPAC name of 3-chloro-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline (CID 81185154) is 3-chloro-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline.
What is the SMILES notation for 3-chloro-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline?
The canonical SMILES for 3-chloro-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline is Cc1ccc(C)c(CS(=O)(=O)c2c(N)cccc2Cl)c1.
What is the InChIKey of 3-chloro-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline?
The InChIKey is BPJMPHHPFAVGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2S/c1-10-6-7-11(2)12(8-10)9-20(18,19)15-13(16)4-3-5-14(15)17/h3-8H,9,17H2,1-2H3.
What are the key properties of 3-chloro-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline?
3-chloro-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline has a molecular weight of 309.82 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline is sourced from PubChem (CID 81185154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).