6-(dimethylamino)pyridine-3-sulfonyl chloride;4-methylaniline

C14H18ClN3O2S — CID 87190330

IUPAC6-(dimethylamino)pyridine-3-sulfonyl chloride;4-methylaniline
SMILESCN(C)c1ccc(S(=O)(=O)Cl)cn1.Cc1ccc(N)cc1
InChIInChI=1S/C7H9ClN2O2S.C7H9N/c1-10(2)7-4-3-6(5-9-7)13(8,11)12;1-6-2-4-7(8)5-3-6/h3-5H,1-2H3;2-5H,8H2,1H3
InChIKeyXTIKKOFDQBAVLX-UHFFFAOYSA-N
MW327.84 g/mol
LogP2.65
Rot. Bonds2

About 6-(dimethylamino)pyridine-3-sulfonyl chloride;4-methylaniline

6-(dimethylamino)pyridine-3-sulfonyl chloride;4-methylaniline (PubChem CID 87190330) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is 6-(dimethylamino)pyridine-3-sulfonyl chloride;4-methylaniline.

Molecular Properties

Compound Name6-(dimethylamino)pyridine-3-sulfonyl chloride;4-methylaniline
PubChem CID87190330
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC Name6-(dimethylamino)pyridine-3-sulfonyl chloride;4-methylaniline
SMILESCN(C)c1ccc(S(=O)(=O)Cl)cn1.Cc1ccc(N)cc1
InChIInChI=1S/C7H9ClN2O2S.C7H9N/c1-10(2)7-4-3-6(5-9-7)13(8,11)12;1-6-2-4-7(8)5-3-6/h3-5H,1-2H3;2-5H,8H2,1H3
InChIKeyXTIKKOFDQBAVLX-UHFFFAOYSA-N
XLogP2.65
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)pyridine-3-sulfonyl chloride;4-methylaniline?
The IUPAC name of 6-(dimethylamino)pyridine-3-sulfonyl chloride;4-methylaniline (CID 87190330) is 6-(dimethylamino)pyridine-3-sulfonyl chloride;4-methylaniline.
What is the SMILES notation for 6-(dimethylamino)pyridine-3-sulfonyl chloride;4-methylaniline?
The canonical SMILES for 6-(dimethylamino)pyridine-3-sulfonyl chloride;4-methylaniline is CN(C)c1ccc(S(=O)(=O)Cl)cn1.Cc1ccc(N)cc1.
What is the InChIKey of 6-(dimethylamino)pyridine-3-sulfonyl chloride;4-methylaniline?
The InChIKey is XTIKKOFDQBAVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O2S.C7H9N/c1-10(2)7-4-3-6(5-9-7)13(8,11)12;1-6-2-4-7(8)5-3-6/h3-5H,1-2H3;2-5H,8H2,1H3.
What are the key properties of 6-(dimethylamino)pyridine-3-sulfonyl chloride;4-methylaniline?
6-(dimethylamino)pyridine-3-sulfonyl chloride;4-methylaniline has a molecular weight of 327.84 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)pyridine-3-sulfonyl chloride;4-methylaniline is sourced from PubChem (CID 87190330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).