6-bromo-N-[(3S)-1-[2-(2-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide

C23H26BrN3O4S — CID 142159036

About 6-bromo-N-[(3S)-1-[2-(2-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide

6-bromo-N-[(3S)-1-[2-(2-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide (PubChem CID 142159036) has the molecular formula C23H26BrN3O4S and a molecular weight of 520.45 g/mol. Its IUPAC name is 6-bromo-N-[(3S)-1-[2-(2-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide.

Molecular Properties

• Compound Name: 6-bromo-N-[(3S)-1-[2-(2-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide
• PubChem CID: 142159036
• Molecular Formula: C23H26BrN3O4S
• Molecular Weight: 520.45 g/mol
• Exact Mass: 519.08
• IUPAC Name: 6-bromo-N-[(3S)-1-[2-(2-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide
• SMILES: CC1C2CC2CN1C(=O)CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Br)ccc3c2)C1=O
• InChI: InChI=1S/C23H26BrN3O4S/c1-14-20-11-17(20)12-27(14)22(28)13-26-8-2-3-21(23(26)29)25-32(30,31)19-7-5-15-9-18(24)6-4-16(15)10-19/h4-7,9-10,14,17,20-21,25H,2-3,8,11-13H2,1H3/t14?,17?,20?,21-/m0/s1
• InChIKey: IZPCDUPVYBIMEI-SAOUPDINSA-N
• XLogP: 2.74
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.45
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(3S)-1-[2-(2-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide?

The IUPAC name of 6-bromo-N-[(3S)-1-[2-(2-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide (CID 142159036) is 6-bromo-N-[(3S)-1-[2-(2-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide.

What is the SMILES notation for 6-bromo-N-[(3S)-1-[2-(2-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide?

The canonical SMILES for 6-bromo-N-[(3S)-1-[2-(2-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide is CC1C2CC2CN1C(=O)CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Br)ccc3c2)C1=O.

What is the InChIKey of 6-bromo-N-[(3S)-1-[2-(2-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide?

The InChIKey is IZPCDUPVYBIMEI-SAOUPDINSA-N. The full InChI is InChI=1S/C23H26BrN3O4S/c1-14-20-11-17(20)12-27(14)22(28)13-26-8-2-3-21(23(26)29)25-32(30,31)19-7-5-15-9-18(24)6-4-16(15)10-19/h4-7,9-10,14,17,20-21,25H,2-3,8,11-13H2,1H3/t14?,17?,20?,21-/m0/s1.

What are the key properties of 6-bromo-N-[(3S)-1-[2-(2-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide?

6-bromo-N-[(3S)-1-[2-(2-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide has a molecular weight of 520.45 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N-[(3S)-1-[2-(2-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide is sourced from PubChem (CID 142159036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).