4,5-dibromo-N-(5-tert-butyl-1H-pyrazol-3-yl)thiophene-2-sulfonamide

C11H13Br2N3O2S2 — CID 3743848

IUPAC4,5-dibromo-N-(5-tert-butyl-1H-pyrazol-3-yl)thiophene-2-sulfonamide
SMILESCC(C)(C)c1cc(NS(=O)(=O)c2cc(Br)c(Br)s2)n[nH]1
InChIInChI=1S/C11H13Br2N3O2S2/c1-11(2,3)7-5-8(15-14-7)16-20(17,18)9-4-6(12)10(13)19-9/h4-5H,1-3H3,(H2,14,15,16)
InChIKeyZTJHXHFKTKTXNR-UHFFFAOYSA-N
MW443.19 g/mol
LogP4.09
Rot. Bonds3

About 4,5-dibromo-N-(5-tert-butyl-1H-pyrazol-3-yl)thiophene-2-sulfonamide

4,5-dibromo-N-(5-tert-butyl-1H-pyrazol-3-yl)thiophene-2-sulfonamide (PubChem CID 3743848) has the molecular formula C11H13Br2N3O2S2 and a molecular weight of 443.19 g/mol. Its IUPAC name is 4,5-dibromo-N-(5-tert-butyl-1H-pyrazol-3-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name4,5-dibromo-N-(5-tert-butyl-1H-pyrazol-3-yl)thiophene-2-sulfonamide
PubChem CID3743848
Molecular FormulaC11H13Br2N3O2S2
Molecular Weight443.19 g/mol
Exact Mass440.88
IUPAC Name4,5-dibromo-N-(5-tert-butyl-1H-pyrazol-3-yl)thiophene-2-sulfonamide
SMILESCC(C)(C)c1cc(NS(=O)(=O)c2cc(Br)c(Br)s2)n[nH]1
InChIInChI=1S/C11H13Br2N3O2S2/c1-11(2,3)7-5-8(15-14-7)16-20(17,18)9-4-6(12)10(13)19-9/h4-5H,1-3H3,(H2,14,15,16)
InChIKeyZTJHXHFKTKTXNR-UHFFFAOYSA-N
XLogP4.09
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.19
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-(5-tert-butyl-1H-pyrazol-3-yl)thiophene-2-sulfonamide?
The IUPAC name of 4,5-dibromo-N-(5-tert-butyl-1H-pyrazol-3-yl)thiophene-2-sulfonamide (CID 3743848) is 4,5-dibromo-N-(5-tert-butyl-1H-pyrazol-3-yl)thiophene-2-sulfonamide.
What is the SMILES notation for 4,5-dibromo-N-(5-tert-butyl-1H-pyrazol-3-yl)thiophene-2-sulfonamide?
The canonical SMILES for 4,5-dibromo-N-(5-tert-butyl-1H-pyrazol-3-yl)thiophene-2-sulfonamide is CC(C)(C)c1cc(NS(=O)(=O)c2cc(Br)c(Br)s2)n[nH]1.
What is the InChIKey of 4,5-dibromo-N-(5-tert-butyl-1H-pyrazol-3-yl)thiophene-2-sulfonamide?
The InChIKey is ZTJHXHFKTKTXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2N3O2S2/c1-11(2,3)7-5-8(15-14-7)16-20(17,18)9-4-6(12)10(13)19-9/h4-5H,1-3H3,(H2,14,15,16).
What are the key properties of 4,5-dibromo-N-(5-tert-butyl-1H-pyrazol-3-yl)thiophene-2-sulfonamide?
4,5-dibromo-N-(5-tert-butyl-1H-pyrazol-3-yl)thiophene-2-sulfonamide has a molecular weight of 443.19 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-(5-tert-butyl-1H-pyrazol-3-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 3743848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).