2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-one

C17H16N2O3S2 — CID 2325816

IUPAC2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1-c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C17H16N2O3S2/c20-17-15-5-1-2-6-16(15)23-19(17)13-7-9-14(10-8-13)24(21,22)18-11-3-4-12-18/h1-2,5-10H,3-4,11-12H2
InChIKeyNDBAIHGDDWYLGY-UHFFFAOYSA-N
MW360.46 g/mol
LogP2.84
Rot. Bonds3

About 2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-one

2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-one (PubChem CID 2325816) has the molecular formula C17H16N2O3S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-one
PubChem CID2325816
Molecular FormulaC17H16N2O3S2
Molecular Weight360.46 g/mol
Exact Mass360.06
IUPAC Name2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1-c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C17H16N2O3S2/c20-17-15-5-1-2-6-16(15)23-19(17)13-7-9-14(10-8-13)24(21,22)18-11-3-4-12-18/h1-2,5-10H,3-4,11-12H2
InChIKeyNDBAIHGDDWYLGY-UHFFFAOYSA-N
XLogP2.84
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-one?
The IUPAC name of 2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-one (CID 2325816) is 2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-one is O=c1c2ccccc2sn1-c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-one?
The InChIKey is NDBAIHGDDWYLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S2/c20-17-15-5-1-2-6-16(15)23-19(17)13-7-9-14(10-8-13)24(21,22)18-11-3-4-12-18/h1-2,5-10H,3-4,11-12H2.
What are the key properties of 2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-one?
2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-one has a molecular weight of 360.46 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 2325816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).