3-chloro-N-methyl-4-(pyridin-2-ylmethylsulfinyl)aniline

C13H13ClN2OS — CID 19814401

IUPAC3-chloro-N-methyl-4-(pyridin-2-ylmethylsulfinyl)aniline
SMILESCNc1ccc(S(=O)Cc2ccccn2)c(Cl)c1
InChIInChI=1S/C13H13ClN2OS/c1-15-10-5-6-13(12(14)8-10)18(17)9-11-4-2-3-7-16-11/h2-8,15H,9H2,1H3
InChIKeySFZGPEGLYPGYHS-UHFFFAOYSA-N
MW280.78 g/mol
LogP3.08
Rot. Bonds4

About 3-chloro-N-methyl-4-(pyridin-2-ylmethylsulfinyl)aniline

3-chloro-N-methyl-4-(pyridin-2-ylmethylsulfinyl)aniline (PubChem CID 19814401) has the molecular formula C13H13ClN2OS and a molecular weight of 280.78 g/mol. Its IUPAC name is 3-chloro-N-methyl-4-(pyridin-2-ylmethylsulfinyl)aniline.

Molecular Properties

Compound Name3-chloro-N-methyl-4-(pyridin-2-ylmethylsulfinyl)aniline
PubChem CID19814401
Molecular FormulaC13H13ClN2OS
Molecular Weight280.78 g/mol
Exact Mass280.04
IUPAC Name3-chloro-N-methyl-4-(pyridin-2-ylmethylsulfinyl)aniline
SMILESCNc1ccc(S(=O)Cc2ccccn2)c(Cl)c1
InChIInChI=1S/C13H13ClN2OS/c1-15-10-5-6-13(12(14)8-10)18(17)9-11-4-2-3-7-16-11/h2-8,15H,9H2,1H3
InChIKeySFZGPEGLYPGYHS-UHFFFAOYSA-N
XLogP3.08
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-3-(pyridin-2-ylmethylsulfinyl)aniline
CID 81201349
2-[(4-methylphenyl)sulfinylmethyl]pyridine
CID 14545769
pyridin-2-ylmethanesulfinate
CID 57191587
N-(3-chloro-4-methylphenyl)-2-(pyridin-2-ylmethylamino)acetamide
CID 108999138
3,4-dichloro-N-methylaniline;formaldehyde
CID 153392117
2-(thiophen-2-ylsulfinylmethyl)pyridine
CID 56639480
2-(3-chloro-4-methylanilino)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
CID 109307099
1-(3,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)thiourea
CID 886442
2-methylsulfinyl-N-(pyridin-2-ylmethyl)ethanamine
CID 115632570
N-(3,4-dichlorophenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109307006
1-N-(3-chloro-4-methylphenyl)-2-N-(pyridin-2-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109136942
N-methyl-1-(pyridin-2-ylmethyl)indol-6-amine
CID 141126628

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-4-(pyridin-2-ylmethylsulfinyl)aniline?
The IUPAC name of 3-chloro-N-methyl-4-(pyridin-2-ylmethylsulfinyl)aniline (CID 19814401) is 3-chloro-N-methyl-4-(pyridin-2-ylmethylsulfinyl)aniline.
What is the SMILES notation for 3-chloro-N-methyl-4-(pyridin-2-ylmethylsulfinyl)aniline?
The canonical SMILES for 3-chloro-N-methyl-4-(pyridin-2-ylmethylsulfinyl)aniline is CNc1ccc(S(=O)Cc2ccccn2)c(Cl)c1.
What is the InChIKey of 3-chloro-N-methyl-4-(pyridin-2-ylmethylsulfinyl)aniline?
The InChIKey is SFZGPEGLYPGYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2OS/c1-15-10-5-6-13(12(14)8-10)18(17)9-11-4-2-3-7-16-11/h2-8,15H,9H2,1H3.
What are the key properties of 3-chloro-N-methyl-4-(pyridin-2-ylmethylsulfinyl)aniline?
3-chloro-N-methyl-4-(pyridin-2-ylmethylsulfinyl)aniline has a molecular weight of 280.78 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-4-(pyridin-2-ylmethylsulfinyl)aniline is sourced from PubChem (CID 19814401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).