N-methylaniline;4-methylbenzenesulfonyl chloride

C14H16ClNO2S — CID 175068196

IUPACN-methylaniline;4-methylbenzenesulfonyl chloride
SMILESCNc1ccccc1.Cc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C7H7ClO2S.C7H9N/c1-6-2-4-7(5-3-6)11(8,9)10;1-8-7-5-3-2-4-6-7/h2-5H,1H3;2-6,8H,1H3
InChIKeyMYSDOQXWBBRBMY-UHFFFAOYSA-N
MW297.81 g/mol
LogP3.65
Rot. Bonds2

About N-methylaniline;4-methylbenzenesulfonyl chloride

N-methylaniline;4-methylbenzenesulfonyl chloride (PubChem CID 175068196) has the molecular formula C14H16ClNO2S and a molecular weight of 297.81 g/mol. Its IUPAC name is N-methylaniline;4-methylbenzenesulfonyl chloride.

Molecular Properties

Compound NameN-methylaniline;4-methylbenzenesulfonyl chloride
PubChem CID175068196
Molecular FormulaC14H16ClNO2S
Molecular Weight297.81 g/mol
Exact Mass297.06
IUPAC NameN-methylaniline;4-methylbenzenesulfonyl chloride
SMILESCNc1ccccc1.Cc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C7H7ClO2S.C7H9N/c1-6-2-4-7(5-3-6)11(8,9)10;1-8-7-5-3-2-4-6-7/h2-5H,1H3;2-6,8H,1H3
InChIKeyMYSDOQXWBBRBMY-UHFFFAOYSA-N
XLogP3.65
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

fluoromethane;4-methylbenzenesulfonyl chloride
CID 91127409
benzene;benzenesulfonyl chloride
CID 87647314
benzenesulfonyl chloride;iron
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CID 157283458
CID 157283458
dipotassium;hydride;N-methylaniline;sulfuric acid;hydroiodide
CID 173287773
potassium;hydride;N-methylaniline
CID 174147350
magnesium;N-methylaniline;bromide
CID 173157225
N,4-dimethylaniline;methane
CID 159702289
N,4-dimethylaniline;ethane
CID 90758225
N-(chloromethyl)-4-methyl-N-phenylbenzenesulfonamide
CID 69007007
N-anilinohydroxylamine;4-methylbenzenesulfonic acid
CID 174689874
[4-(4-chlorosulfonylphenyl)phenyl]carbamic acid
CID 87188677

Frequently Asked Questions

What is the IUPAC name of N-methylaniline;4-methylbenzenesulfonyl chloride?
The IUPAC name of N-methylaniline;4-methylbenzenesulfonyl chloride (CID 175068196) is N-methylaniline;4-methylbenzenesulfonyl chloride.
What is the SMILES notation for N-methylaniline;4-methylbenzenesulfonyl chloride?
The canonical SMILES for N-methylaniline;4-methylbenzenesulfonyl chloride is CNc1ccccc1.Cc1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of N-methylaniline;4-methylbenzenesulfonyl chloride?
The InChIKey is MYSDOQXWBBRBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO2S.C7H9N/c1-6-2-4-7(5-3-6)11(8,9)10;1-8-7-5-3-2-4-6-7/h2-5H,1H3;2-6,8H,1H3.
What are the key properties of N-methylaniline;4-methylbenzenesulfonyl chloride?
N-methylaniline;4-methylbenzenesulfonyl chloride has a molecular weight of 297.81 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylaniline;4-methylbenzenesulfonyl chloride is sourced from PubChem (CID 175068196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).