N-ethyl-3-[(2S)-2-hydroxy-3-[[8-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide

C29H39N5O7S2 — CID 138680645

About N-ethyl-3-[(2S)-2-hydroxy-3-[[8-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide

N-ethyl-3-[(2S)-2-hydroxy-3-[[8-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide (PubChem CID 138680645) has the molecular formula C29H39N5O7S2 and a molecular weight of 633.79 g/mol. Its IUPAC name is N-ethyl-3-[(2S)-2-hydroxy-3-[[8-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide.

Molecular Properties

• Compound Name: N-ethyl-3-[(2S)-2-hydroxy-3-[[8-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide
• PubChem CID: 138680645
• Molecular Formula: C29H39N5O7S2
• Molecular Weight: 633.79 g/mol
• Exact Mass: 633.23
• IUPAC Name: N-ethyl-3-[(2S)-2-hydroxy-3-[[8-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide
• SMILES: CCNS(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4cnn(-c5ccccc5)c4C)CC3)C2)c1
• InChI: InChI=1S/C29H39N5O7S2/c1-3-32-42(36,37)27-11-7-10-26(16-27)40-21-25(35)18-30-23-17-29(41-20-23)12-14-33(15-13-29)43(38,39)28-19-31-34(22(28)2)24-8-5-4-6-9-24/h4-11,16,19,23,25,30,32,35H,3,12-15,17-18,20-21H2,1-2H3/t23?,25-/m0/s1
• InChIKey: NNSVTERGNLOBCF-YNMFNDETSA-N
• XLogP: 1.82
• TPSA: 152.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.79
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[(2S)-2-hydroxy-3-[[8-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide?

The IUPAC name of N-ethyl-3-[(2S)-2-hydroxy-3-[[8-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide (CID 138680645) is N-ethyl-3-[(2S)-2-hydroxy-3-[[8-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide.

What is the SMILES notation for N-ethyl-3-[(2S)-2-hydroxy-3-[[8-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide?

The canonical SMILES for N-ethyl-3-[(2S)-2-hydroxy-3-[[8-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide is CCNS(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4cnn(-c5ccccc5)c4C)CC3)C2)c1.

What is the InChIKey of N-ethyl-3-[(2S)-2-hydroxy-3-[[8-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide?

The InChIKey is NNSVTERGNLOBCF-YNMFNDETSA-N. The full InChI is InChI=1S/C29H39N5O7S2/c1-3-32-42(36,37)27-11-7-10-26(16-27)40-21-25(35)18-30-23-17-29(41-20-23)12-14-33(15-13-29)43(38,39)28-19-31-34(22(28)2)24-8-5-4-6-9-24/h4-11,16,19,23,25,30,32,35H,3,12-15,17-18,20-21H2,1-2H3/t23?,25-/m0/s1.

What are the key properties of N-ethyl-3-[(2S)-2-hydroxy-3-[[8-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide?

N-ethyl-3-[(2S)-2-hydroxy-3-[[8-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide has a molecular weight of 633.79 g/mol, XLogP of 1.82, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-3-[(2S)-2-hydroxy-3-[[8-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide is sourced from PubChem (CID 138680645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).