4-(1,3-benzothiazol-2-ylmethylsulfonyl)pyridin-3-amine

C13H11N3O2S2 — CID 104631686

IUPAC4-(1,3-benzothiazol-2-ylmethylsulfonyl)pyridin-3-amine
SMILESNc1cnccc1S(=O)(=O)Cc1nc2ccccc2s1
InChIInChI=1S/C13H11N3O2S2/c14-9-7-15-6-5-12(9)20(17,18)8-13-16-10-3-1-2-4-11(10)19-13/h1-7H,8,14H2
InChIKeyYSEDVTDVOFGRDS-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.25
Rot. Bonds3

About 4-(1,3-benzothiazol-2-ylmethylsulfonyl)pyridin-3-amine

4-(1,3-benzothiazol-2-ylmethylsulfonyl)pyridin-3-amine (PubChem CID 104631686) has the molecular formula C13H11N3O2S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylmethylsulfonyl)pyridin-3-amine.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylmethylsulfonyl)pyridin-3-amine
PubChem CID104631686
Molecular FormulaC13H11N3O2S2
Molecular Weight305.38 g/mol
Exact Mass305.03
IUPAC Name4-(1,3-benzothiazol-2-ylmethylsulfonyl)pyridin-3-amine
SMILESNc1cnccc1S(=O)(=O)Cc1nc2ccccc2s1
InChIInChI=1S/C13H11N3O2S2/c14-9-7-15-6-5-12(9)20(17,18)8-13-16-10-3-1-2-4-11(10)19-13/h1-7H,8,14H2
InChIKeyYSEDVTDVOFGRDS-UHFFFAOYSA-N
XLogP2.25
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylmethylsulfonyl)pyridin-3-amine?
The IUPAC name of 4-(1,3-benzothiazol-2-ylmethylsulfonyl)pyridin-3-amine (CID 104631686) is 4-(1,3-benzothiazol-2-ylmethylsulfonyl)pyridin-3-amine.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylmethylsulfonyl)pyridin-3-amine?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylmethylsulfonyl)pyridin-3-amine is Nc1cnccc1S(=O)(=O)Cc1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylmethylsulfonyl)pyridin-3-amine?
The InChIKey is YSEDVTDVOFGRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S2/c14-9-7-15-6-5-12(9)20(17,18)8-13-16-10-3-1-2-4-11(10)19-13/h1-7H,8,14H2.
What are the key properties of 4-(1,3-benzothiazol-2-ylmethylsulfonyl)pyridin-3-amine?
4-(1,3-benzothiazol-2-ylmethylsulfonyl)pyridin-3-amine has a molecular weight of 305.38 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylmethylsulfonyl)pyridin-3-amine is sourced from PubChem (CID 104631686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).