N-[2-[2-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]furan-2-carboxamide

C21H24ClN3O6S2 — CID 3755914

About N-[2-[2-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]furan-2-carboxamide

N-[2-[2-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]furan-2-carboxamide (PubChem CID 3755914) has the molecular formula C21H24ClN3O6S2 and a molecular weight of 514.03 g/mol. Its IUPAC name is N-[2-[2-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]furan-2-carboxamide
• PubChem CID: 3755914
• Molecular Formula: C21H24ClN3O6S2
• Molecular Weight: 514.03 g/mol
• Exact Mass: 513.08
• IUPAC Name: N-[2-[2-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]furan-2-carboxamide
• SMILES: CS(=O)(=O)c1csc(C(=O)N2CCC3(CCN(C(=O)CNC(=O)c4ccco4)CC3)C2)c1Cl
• InChI: InChI=1S/C21H24ClN3O6S2/c1-33(29,30)15-12-32-18(17(15)22)20(28)25-9-6-21(13-25)4-7-24(8-5-21)16(26)11-23-19(27)14-3-2-10-31-14/h2-3,10,12H,4-9,11,13H2,1H3,(H,23,27)
• InChIKey: PPLJKCFBWXZHRU-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 117.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.03
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]furan-2-carboxamide?

The IUPAC name of N-[2-[2-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]furan-2-carboxamide (CID 3755914) is N-[2-[2-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]furan-2-carboxamide.

What is the SMILES notation for N-[2-[2-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]furan-2-carboxamide?

The canonical SMILES for N-[2-[2-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]furan-2-carboxamide is CS(=O)(=O)c1csc(C(=O)N2CCC3(CCN(C(=O)CNC(=O)c4ccco4)CC3)C2)c1Cl.

What is the InChIKey of N-[2-[2-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]furan-2-carboxamide?

The InChIKey is PPLJKCFBWXZHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O6S2/c1-33(29,30)15-12-32-18(17(15)22)20(28)25-9-6-21(13-25)4-7-24(8-5-21)16(26)11-23-19(27)14-3-2-10-31-14/h2-3,10,12H,4-9,11,13H2,1H3,(H,23,27).

What are the key properties of N-[2-[2-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]furan-2-carboxamide?

N-[2-[2-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]furan-2-carboxamide has a molecular weight of 514.03 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 3755914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).