5-bromo-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]thiophene-2-sulfonamide

C13H16BrN3O3S2 — CID 90622453

IUPAC5-bromo-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1cnn(CC2CCOCC2)c1)c1ccc(Br)s1
InChIInChI=1S/C13H16BrN3O3S2/c14-12-1-2-13(21-12)22(18,19)16-11-7-15-17(9-11)8-10-3-5-20-6-4-10/h1-2,7,9-10,16H,3-6,8H2
InChIKeyQPAOXNCMSNXFDC-UHFFFAOYSA-N
MW406.33 g/mol
LogP2.93
Rot. Bonds5

About 5-bromo-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]thiophene-2-sulfonamide

5-bromo-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]thiophene-2-sulfonamide (PubChem CID 90622453) has the molecular formula C13H16BrN3O3S2 and a molecular weight of 406.33 g/mol. Its IUPAC name is 5-bromo-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]thiophene-2-sulfonamide
PubChem CID90622453
Molecular FormulaC13H16BrN3O3S2
Molecular Weight406.33 g/mol
Exact Mass404.98
IUPAC Name5-bromo-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1cnn(CC2CCOCC2)c1)c1ccc(Br)s1
InChIInChI=1S/C13H16BrN3O3S2/c14-12-1-2-13(21-12)22(18,19)16-11-7-15-17(9-11)8-10-3-5-20-6-4-10/h1-2,7,9-10,16H,3-6,8H2
InChIKeyQPAOXNCMSNXFDC-UHFFFAOYSA-N
XLogP2.93
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]thiophene-2-sulfonamide (CID 90622453) is 5-bromo-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]thiophene-2-sulfonamide is O=S(=O)(Nc1cnn(CC2CCOCC2)c1)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]thiophene-2-sulfonamide?
The InChIKey is QPAOXNCMSNXFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O3S2/c14-12-1-2-13(21-12)22(18,19)16-11-7-15-17(9-11)8-10-3-5-20-6-4-10/h1-2,7,9-10,16H,3-6,8H2.
What are the key properties of 5-bromo-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]thiophene-2-sulfonamide?
5-bromo-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]thiophene-2-sulfonamide has a molecular weight of 406.33 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 90622453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).