N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-5-bromothiophene-2-sulfonamide

C24H22BrN5O4S2 — CID 2329982

About N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-5-bromothiophene-2-sulfonamide

N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-5-bromothiophene-2-sulfonamide (PubChem CID 2329982) has the molecular formula C24H22BrN5O4S2 and a molecular weight of 588.51 g/mol. Its IUPAC name is N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-5-bromothiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-5-bromothiophene-2-sulfonamide
• PubChem CID: 2329982
• Molecular Formula: C24H22BrN5O4S2
• Molecular Weight: 588.51 g/mol
• Exact Mass: 587.03
• IUPAC Name: N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-5-bromothiophene-2-sulfonamide
• SMILES: O=S(=O)(Nc1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Br)s1
• InChI: InChI=1S/C24H22BrN5O4S2/c25-21-7-8-22(35-21)36(31,32)28-23-24(27-18-4-2-1-3-17(18)26-23)30-11-9-29(10-12-30)14-16-5-6-19-20(13-16)34-15-33-19/h1-8,13H,9-12,14-15H2,(H,26,28)
• InChIKey: BQFPPSIMCNKZCZ-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.51
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-5-bromothiophene-2-sulfonamide?

The IUPAC name of N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-5-bromothiophene-2-sulfonamide (CID 2329982) is N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-5-bromothiophene-2-sulfonamide.

What is the SMILES notation for N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-5-bromothiophene-2-sulfonamide?

The canonical SMILES for N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-5-bromothiophene-2-sulfonamide is O=S(=O)(Nc1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Br)s1.

What is the InChIKey of N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-5-bromothiophene-2-sulfonamide?

The InChIKey is BQFPPSIMCNKZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN5O4S2/c25-21-7-8-22(35-21)36(31,32)28-23-24(27-18-4-2-1-3-17(18)26-23)30-11-9-29(10-12-30)14-16-5-6-19-20(13-16)34-15-33-19/h1-8,13H,9-12,14-15H2,(H,26,28).

What are the key properties of N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-5-bromothiophene-2-sulfonamide?

N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-5-bromothiophene-2-sulfonamide has a molecular weight of 588.51 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-5-bromothiophene-2-sulfonamide is sourced from PubChem (CID 2329982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).