2-(5-bromothiophen-2-yl)-N-[(3S)-2-oxo-1-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]piperidin-3-yl]ethenesulfonamide

C24H35BrN4O4S2 — CID 91009958

About 2-(5-bromothiophen-2-yl)-N-[(3S)-2-oxo-1-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]piperidin-3-yl]ethenesulfonamide

2-(5-bromothiophen-2-yl)-N-[(3S)-2-oxo-1-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]piperidin-3-yl]ethenesulfonamide (PubChem CID 91009958) has the molecular formula C24H35BrN4O4S2 and a molecular weight of 587.61 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-N-[(3S)-2-oxo-1-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]piperidin-3-yl]ethenesulfonamide.

Molecular Properties

• Compound Name: 2-(5-bromothiophen-2-yl)-N-[(3S)-2-oxo-1-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]piperidin-3-yl]ethenesulfonamide
• PubChem CID: 91009958
• Molecular Formula: C24H35BrN4O4S2
• Molecular Weight: 587.61 g/mol
• Exact Mass: 586.13
• IUPAC Name: 2-(5-bromothiophen-2-yl)-N-[(3S)-2-oxo-1-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]piperidin-3-yl]ethenesulfonamide
• SMILES: O=C1[C@@H](NS(=O)(=O)C=Cc2ccc(Br)s2)CCCN1CC(=O)N1CCCCC1CN1CCCCC1
• InChI: InChI=1S/C24H35BrN4O4S2/c25-22-10-9-20(34-22)11-16-35(32,33)26-21-8-6-14-28(24(21)31)18-23(30)29-15-5-2-7-19(29)17-27-12-3-1-4-13-27/h9-11,16,19,21,26H,1-8,12-15,17-18H2/t19?,21-/m0/s1
• InChIKey: LTOAPABXGBGPHK-QWAKEFERSA-N
• XLogP: 3.26
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.61
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-N-[(3S)-2-oxo-1-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]piperidin-3-yl]ethenesulfonamide?

The IUPAC name of 2-(5-bromothiophen-2-yl)-N-[(3S)-2-oxo-1-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]piperidin-3-yl]ethenesulfonamide (CID 91009958) is 2-(5-bromothiophen-2-yl)-N-[(3S)-2-oxo-1-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]piperidin-3-yl]ethenesulfonamide.

What is the SMILES notation for 2-(5-bromothiophen-2-yl)-N-[(3S)-2-oxo-1-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]piperidin-3-yl]ethenesulfonamide?

The canonical SMILES for 2-(5-bromothiophen-2-yl)-N-[(3S)-2-oxo-1-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]piperidin-3-yl]ethenesulfonamide is O=C1[C@@H](NS(=O)(=O)C=Cc2ccc(Br)s2)CCCN1CC(=O)N1CCCCC1CN1CCCCC1.

What is the InChIKey of 2-(5-bromothiophen-2-yl)-N-[(3S)-2-oxo-1-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]piperidin-3-yl]ethenesulfonamide?

The InChIKey is LTOAPABXGBGPHK-QWAKEFERSA-N. The full InChI is InChI=1S/C24H35BrN4O4S2/c25-22-10-9-20(34-22)11-16-35(32,33)26-21-8-6-14-28(24(21)31)18-23(30)29-15-5-2-7-19(29)17-27-12-3-1-4-13-27/h9-11,16,19,21,26H,1-8,12-15,17-18H2/t19?,21-/m0/s1.

What are the key properties of 2-(5-bromothiophen-2-yl)-N-[(3S)-2-oxo-1-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]piperidin-3-yl]ethenesulfonamide?

2-(5-bromothiophen-2-yl)-N-[(3S)-2-oxo-1-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]piperidin-3-yl]ethenesulfonamide has a molecular weight of 587.61 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromothiophen-2-yl)-N-[(3S)-2-oxo-1-[2-oxo-2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl]piperidin-3-yl]ethenesulfonamide is sourced from PubChem (CID 91009958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).