2-chloro-N-[(5-methyl-2-pyridinyl)methyl]-5-methylsulfonylaniline

C14H15ClN2O2S — CID 81311269

IUPAC2-chloro-N-[(5-methyl-2-pyridinyl)methyl]-5-methylsulfonylaniline
SMILESCc1ccc(CNc2cc(S(C)(=O)=O)ccc2Cl)nc1
InChIInChI=1S/C14H15ClN2O2S/c1-10-3-4-11(16-8-10)9-17-14-7-12(20(2,18)19)5-6-13(14)15/h3-8,17H,9H2,1-2H3
InChIKeyUHMTWOZTJFEDHE-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.06
Rot. Bonds4

About 2-chloro-N-[(5-methyl-2-pyridinyl)methyl]-5-methylsulfonylaniline

2-chloro-N-[(5-methyl-2-pyridinyl)methyl]-5-methylsulfonylaniline (PubChem CID 81311269) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is 2-chloro-N-[(5-methyl-2-pyridinyl)methyl]-5-methylsulfonylaniline.

Molecular Properties

Compound Name2-chloro-N-[(5-methyl-2-pyridinyl)methyl]-5-methylsulfonylaniline
PubChem CID81311269
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Name2-chloro-N-[(5-methyl-2-pyridinyl)methyl]-5-methylsulfonylaniline
SMILESCc1ccc(CNc2cc(S(C)(=O)=O)ccc2Cl)nc1
InChIInChI=1S/C14H15ClN2O2S/c1-10-3-4-11(16-8-10)9-17-14-7-12(20(2,18)19)5-6-13(14)15/h3-8,17H,9H2,1-2H3
InChIKeyUHMTWOZTJFEDHE-UHFFFAOYSA-N
XLogP3.06
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(5-methyl-2-pyridinyl)methyl]-5-methylsulfonylaniline?
The IUPAC name of 2-chloro-N-[(5-methyl-2-pyridinyl)methyl]-5-methylsulfonylaniline (CID 81311269) is 2-chloro-N-[(5-methyl-2-pyridinyl)methyl]-5-methylsulfonylaniline.
What is the SMILES notation for 2-chloro-N-[(5-methyl-2-pyridinyl)methyl]-5-methylsulfonylaniline?
The canonical SMILES for 2-chloro-N-[(5-methyl-2-pyridinyl)methyl]-5-methylsulfonylaniline is Cc1ccc(CNc2cc(S(C)(=O)=O)ccc2Cl)nc1.
What is the InChIKey of 2-chloro-N-[(5-methyl-2-pyridinyl)methyl]-5-methylsulfonylaniline?
The InChIKey is UHMTWOZTJFEDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-10-3-4-11(16-8-10)9-17-14-7-12(20(2,18)19)5-6-13(14)15/h3-8,17H,9H2,1-2H3.
What are the key properties of 2-chloro-N-[(5-methyl-2-pyridinyl)methyl]-5-methylsulfonylaniline?
2-chloro-N-[(5-methyl-2-pyridinyl)methyl]-5-methylsulfonylaniline has a molecular weight of 310.81 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(5-methyl-2-pyridinyl)methyl]-5-methylsulfonylaniline is sourced from PubChem (CID 81311269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).