2-methoxy-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide

C19H19N3O4S2 — CID 4547893

IUPAC2-methoxy-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1ccccc1C(=O)Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1
InChIInChI=1S/C19H19N3O4S2/c1-26-16-7-3-2-6-14(16)18(23)21-19-20-15-9-8-13(12-17(15)27-19)28(24,25)22-10-4-5-11-22/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,20,21,23)
InChIKeyQPAHZKRYSIWIQE-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.34
Rot. Bonds5

About 2-methoxy-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide

2-methoxy-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 4547893) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-methoxy-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-methoxy-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID4547893
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC Name2-methoxy-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1ccccc1C(=O)Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1
InChIInChI=1S/C19H19N3O4S2/c1-26-16-7-3-2-6-14(16)18(23)21-19-20-15-9-8-13(12-17(15)27-19)28(24,25)22-10-4-5-11-22/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,20,21,23)
InChIKeyQPAHZKRYSIWIQE-UHFFFAOYSA-N
XLogP3.34
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 2-methoxy-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide (CID 4547893) is 2-methoxy-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 2-methoxy-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 2-methoxy-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide is COc1ccccc1C(=O)Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1.
What is the InChIKey of 2-methoxy-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is QPAHZKRYSIWIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S2/c1-26-16-7-3-2-6-14(16)18(23)21-19-20-15-9-8-13(12-17(15)27-19)28(24,25)22-10-4-5-11-22/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,20,21,23).
What are the key properties of 2-methoxy-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
2-methoxy-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 417.51 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 4547893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).