N-[(1R,2S)-2-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohexyl]benzamide

C29H37N3O5S — CID 74227223

About N-[(1R,2S)-2-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohexyl]benzamide

N-[(1R,2S)-2-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohexyl]benzamide (PubChem CID 74227223) has the molecular formula C29H37N3O5S and a molecular weight of 539.70 g/mol. Its IUPAC name is N-[(1R,2S)-2-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohexyl]benzamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-2-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohexyl]benzamide
• PubChem CID: 74227223
• Molecular Formula: C29H37N3O5S
• Molecular Weight: 539.70 g/mol
• Exact Mass: 539.25
• IUPAC Name: N-[(1R,2S)-2-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohexyl]benzamide
• SMILES: COc1cccc(S(=O)(=O)N2CCC3(CCN(C(=O)[C@H]4CCCC[C@H]4NC(=O)c4ccccc4)C3)CC2)c1
• InChI: InChI=1S/C29H37N3O5S/c1-37-23-10-7-11-24(20-23)38(35,36)32-18-15-29(16-19-32)14-17-31(21-29)28(34)25-12-5-6-13-26(25)30-27(33)22-8-3-2-4-9-22/h2-4,7-11,20,25-26H,5-6,12-19,21H2,1H3,(H,30,33)/t25-,26+/m0/s1
• InChIKey: SBXKIACJDCEABA-IZZNHLLZSA-N
• XLogP: 3.69
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.70
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohexyl]benzamide?

The IUPAC name of N-[(1R,2S)-2-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohexyl]benzamide (CID 74227223) is N-[(1R,2S)-2-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohexyl]benzamide.

What is the SMILES notation for N-[(1R,2S)-2-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohexyl]benzamide?

The canonical SMILES for N-[(1R,2S)-2-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohexyl]benzamide is COc1cccc(S(=O)(=O)N2CCC3(CCN(C(=O)[C@H]4CCCC[C@H]4NC(=O)c4ccccc4)C3)CC2)c1.

What is the InChIKey of N-[(1R,2S)-2-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohexyl]benzamide?

The InChIKey is SBXKIACJDCEABA-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H37N3O5S/c1-37-23-10-7-11-24(20-23)38(35,36)32-18-15-29(16-19-32)14-17-31(21-29)28(34)25-12-5-6-13-26(25)30-27(33)22-8-3-2-4-9-22/h2-4,7-11,20,25-26H,5-6,12-19,21H2,1H3,(H,30,33)/t25-,26+/m0/s1.

What are the key properties of N-[(1R,2S)-2-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohexyl]benzamide?

N-[(1R,2S)-2-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohexyl]benzamide has a molecular weight of 539.70 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-2-[8-(3-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohexyl]benzamide is sourced from PubChem (CID 74227223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).