4-bromo-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide

C14H16BrN3O3S — CID 71810288

IUPAC4-bromo-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cnn(C2CCOCC2)c1)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrN3O3S/c15-11-1-3-14(4-2-11)22(19,20)17-12-9-16-18(10-12)13-5-7-21-8-6-13/h1-4,9-10,13,17H,5-8H2
InChIKeyXJSGGURRCRMLCD-UHFFFAOYSA-N
MW386.27 g/mol
LogP2.80
Rot. Bonds4

About 4-bromo-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide

4-bromo-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide (PubChem CID 71810288) has the molecular formula C14H16BrN3O3S and a molecular weight of 386.27 g/mol. Its IUPAC name is 4-bromo-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide
PubChem CID71810288
Molecular FormulaC14H16BrN3O3S
Molecular Weight386.27 g/mol
Exact Mass385.01
IUPAC Name4-bromo-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cnn(C2CCOCC2)c1)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrN3O3S/c15-11-1-3-14(4-2-11)22(19,20)17-12-9-16-18(10-12)13-5-7-21-8-6-13/h1-4,9-10,13,17H,5-8H2
InChIKeyXJSGGURRCRMLCD-UHFFFAOYSA-N
XLogP2.80
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.27
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide (CID 71810288) is 4-bromo-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide is O=S(=O)(Nc1cnn(C2CCOCC2)c1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide?
The InChIKey is XJSGGURRCRMLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O3S/c15-11-1-3-14(4-2-11)22(19,20)17-12-9-16-18(10-12)13-5-7-21-8-6-13/h1-4,9-10,13,17H,5-8H2.
What are the key properties of 4-bromo-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide?
4-bromo-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide has a molecular weight of 386.27 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 71810288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).