3,5-bis(4-methylsulfonylphenyl)pyridin-2-amine

C19H18N2O4S2 — CID 53312146

IUPAC3,5-bis(4-methylsulfonylphenyl)pyridin-2-amine
SMILESCS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(S(C)(=O)=O)cc3)c2)cc1
InChIInChI=1S/C19H18N2O4S2/c1-26(22,23)16-7-3-13(4-8-16)15-11-18(19(20)21-12-15)14-5-9-17(10-6-14)27(2,24)25/h3-12H,1-2H3,(H2,20,21)
InChIKeyNKISFEQKTBMSTH-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.80
Rot. Bonds4

About 3,5-bis(4-methylsulfonylphenyl)pyridin-2-amine

3,5-bis(4-methylsulfonylphenyl)pyridin-2-amine (PubChem CID 53312146) has the molecular formula C19H18N2O4S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 3,5-bis(4-methylsulfonylphenyl)pyridin-2-amine.

Molecular Properties

Compound Name3,5-bis(4-methylsulfonylphenyl)pyridin-2-amine
PubChem CID53312146
Molecular FormulaC19H18N2O4S2
Molecular Weight402.50 g/mol
Exact Mass402.07
IUPAC Name3,5-bis(4-methylsulfonylphenyl)pyridin-2-amine
SMILESCS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(S(C)(=O)=O)cc3)c2)cc1
InChIInChI=1S/C19H18N2O4S2/c1-26(22,23)16-7-3-13(4-8-16)15-11-18(19(20)21-12-15)14-5-9-17(10-6-14)27(2,24)25/h3-12H,1-2H3,(H2,20,21)
InChIKeyNKISFEQKTBMSTH-UHFFFAOYSA-N
XLogP2.80
TPSA107.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-methylsulfonylphenyl)pyridin-2-amine?
The IUPAC name of 3,5-bis(4-methylsulfonylphenyl)pyridin-2-amine (CID 53312146) is 3,5-bis(4-methylsulfonylphenyl)pyridin-2-amine.
What is the SMILES notation for 3,5-bis(4-methylsulfonylphenyl)pyridin-2-amine?
The canonical SMILES for 3,5-bis(4-methylsulfonylphenyl)pyridin-2-amine is CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(S(C)(=O)=O)cc3)c2)cc1.
What is the InChIKey of 3,5-bis(4-methylsulfonylphenyl)pyridin-2-amine?
The InChIKey is NKISFEQKTBMSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S2/c1-26(22,23)16-7-3-13(4-8-16)15-11-18(19(20)21-12-15)14-5-9-17(10-6-14)27(2,24)25/h3-12H,1-2H3,(H2,20,21).
What are the key properties of 3,5-bis(4-methylsulfonylphenyl)pyridin-2-amine?
3,5-bis(4-methylsulfonylphenyl)pyridin-2-amine has a molecular weight of 402.50 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-methylsulfonylphenyl)pyridin-2-amine is sourced from PubChem (CID 53312146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).