4-(4-pyrazol-1-ylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

C20H17N5O3S2 — CID 71711697

IUPAC4-(4-pyrazol-1-ylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(-n2cccn2)cc1
InChIInChI=1S/C20H17N5O3S2/c26-30(27,23-20-21-9-13-29-20)17-6-7-18-19(14-17)28-12-11-24(18)15-2-4-16(5-3-15)25-10-1-8-22-25/h1-10,13-14H,11-12H2,(H,21,23)
InChIKeyUFJSOAKHZXFDCG-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.66
Rot. Bonds5

About 4-(4-pyrazol-1-ylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

4-(4-pyrazol-1-ylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (PubChem CID 71711697) has the molecular formula C20H17N5O3S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-(4-pyrazol-1-ylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name4-(4-pyrazol-1-ylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
PubChem CID71711697
Molecular FormulaC20H17N5O3S2
Molecular Weight439.52 g/mol
Exact Mass439.08
IUPAC Name4-(4-pyrazol-1-ylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(-n2cccn2)cc1
InChIInChI=1S/C20H17N5O3S2/c26-30(27,23-20-21-9-13-29-20)17-6-7-18-19(14-17)28-12-11-24(18)15-2-4-16(5-3-15)25-10-1-8-22-25/h1-10,13-14H,11-12H2,(H,21,23)
InChIKeyUFJSOAKHZXFDCG-UHFFFAOYSA-N
XLogP3.66
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(4-pyrazol-1-ylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 4-(4-pyrazol-1-ylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (CID 71711697) is 4-(4-pyrazol-1-ylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for 4-(4-pyrazol-1-ylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for 4-(4-pyrazol-1-ylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(-n2cccn2)cc1.
What is the InChIKey of 4-(4-pyrazol-1-ylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The InChIKey is UFJSOAKHZXFDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S2/c26-30(27,23-20-21-9-13-29-20)17-6-7-18-19(14-17)28-12-11-24(18)15-2-4-16(5-3-15)25-10-1-8-22-25/h1-10,13-14H,11-12H2,(H,21,23).
What are the key properties of 4-(4-pyrazol-1-ylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
4-(4-pyrazol-1-ylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide has a molecular weight of 439.52 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pyrazol-1-ylphenyl)-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 71711697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).