4-(3-oxo-1,2-benzothiazol-2-yl)-N-(2-phenylpyrazol-3-yl)benzenesulfonamide

C22H16N4O3S2 — CID 10647145

IUPAC4-(3-oxo-1,2-benzothiazol-2-yl)-N-(2-phenylpyrazol-3-yl)benzenesulfonamide
SMILESO=c1c2ccccc2sn1-c1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1
InChIInChI=1S/C22H16N4O3S2/c27-22-19-8-4-5-9-20(19)30-26(22)17-10-12-18(13-11-17)31(28,29)24-21-14-15-23-25(21)16-6-2-1-3-7-16/h1-15,24H
InChIKeyARVQXVVOGZAEQF-UHFFFAOYSA-N
MW448.53 g/mol
LogP4.04
Rot. Bonds5

About 4-(3-oxo-1,2-benzothiazol-2-yl)-N-(2-phenylpyrazol-3-yl)benzenesulfonamide

4-(3-oxo-1,2-benzothiazol-2-yl)-N-(2-phenylpyrazol-3-yl)benzenesulfonamide (PubChem CID 10647145) has the molecular formula C22H16N4O3S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 4-(3-oxo-1,2-benzothiazol-2-yl)-N-(2-phenylpyrazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-oxo-1,2-benzothiazol-2-yl)-N-(2-phenylpyrazol-3-yl)benzenesulfonamide
PubChem CID10647145
Molecular FormulaC22H16N4O3S2
Molecular Weight448.53 g/mol
Exact Mass448.07
IUPAC Name4-(3-oxo-1,2-benzothiazol-2-yl)-N-(2-phenylpyrazol-3-yl)benzenesulfonamide
SMILESO=c1c2ccccc2sn1-c1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1
InChIInChI=1S/C22H16N4O3S2/c27-22-19-8-4-5-9-20(19)30-26(22)17-10-12-18(13-11-17)31(28,29)24-21-14-15-23-25(21)16-6-2-1-3-7-16/h1-15,24H
InChIKeyARVQXVVOGZAEQF-UHFFFAOYSA-N
XLogP4.04
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-oxo-1,2-benzothiazol-2-yl)-N-(2-phenylpyrazol-3-yl)benzenesulfonamide?
The IUPAC name of 4-(3-oxo-1,2-benzothiazol-2-yl)-N-(2-phenylpyrazol-3-yl)benzenesulfonamide (CID 10647145) is 4-(3-oxo-1,2-benzothiazol-2-yl)-N-(2-phenylpyrazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-(3-oxo-1,2-benzothiazol-2-yl)-N-(2-phenylpyrazol-3-yl)benzenesulfonamide?
The canonical SMILES for 4-(3-oxo-1,2-benzothiazol-2-yl)-N-(2-phenylpyrazol-3-yl)benzenesulfonamide is O=c1c2ccccc2sn1-c1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1.
What is the InChIKey of 4-(3-oxo-1,2-benzothiazol-2-yl)-N-(2-phenylpyrazol-3-yl)benzenesulfonamide?
The InChIKey is ARVQXVVOGZAEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3S2/c27-22-19-8-4-5-9-20(19)30-26(22)17-10-12-18(13-11-17)31(28,29)24-21-14-15-23-25(21)16-6-2-1-3-7-16/h1-15,24H.
What are the key properties of 4-(3-oxo-1,2-benzothiazol-2-yl)-N-(2-phenylpyrazol-3-yl)benzenesulfonamide?
4-(3-oxo-1,2-benzothiazol-2-yl)-N-(2-phenylpyrazol-3-yl)benzenesulfonamide has a molecular weight of 448.53 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxo-1,2-benzothiazol-2-yl)-N-(2-phenylpyrazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 10647145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).