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

C28H37N5O7S2 — CID 138682349

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

3-[(2S)-2-hydroxy-3-[[8-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (PubChem CID 138682349) has the molecular formula C28H37N5O7S2 and a molecular weight of 619.77 g/mol. Its IUPAC name is 3-[(2S)-2-hydroxy-3-[[8-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[(2S)-2-hydroxy-3-[[8-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
• PubChem CID: 138682349
• Molecular Formula: C28H37N5O7S2
• Molecular Weight: 619.77 g/mol
• Exact Mass: 619.21
• IUPAC Name: 3-[(2S)-2-hydroxy-3-[[8-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
• SMILES: CNS(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4cnn(-c5ccccc5)c4C)CC3)C2)c1
• InChI: InChI=1S/C28H37N5O7S2/c1-21-27(18-31-33(21)23-7-4-3-5-8-23)42(37,38)32-13-11-28(12-14-32)16-22(19-40-28)30-17-24(34)20-39-25-9-6-10-26(15-25)41(35,36)29-2/h3-10,15,18,22,24,29-30,34H,11-14,16-17,19-20H2,1-2H3/t22?,24-/m0/s1
• InChIKey: IUEWACZPWPDMTP-GITCGBDTSA-N
• XLogP: 1.43
• TPSA: 152.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.77
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[(2S)-2-hydroxy-3-[[8-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (CID 138682349) is 3-[(2S)-2-hydroxy-3-[[8-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide.

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

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

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

The InChIKey is IUEWACZPWPDMTP-GITCGBDTSA-N. The full InChI is InChI=1S/C28H37N5O7S2/c1-21-27(18-31-33(21)23-7-4-3-5-8-23)42(37,38)32-13-11-28(12-14-32)16-22(19-40-28)30-17-24(34)20-39-25-9-6-10-26(15-25)41(35,36)29-2/h3-10,15,18,22,24,29-30,34H,11-14,16-17,19-20H2,1-2H3/t22?,24-/m0/s1.

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

3-[(2S)-2-hydroxy-3-[[8-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide has a molecular weight of 619.77 g/mol, XLogP of 1.43, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-hydroxy-3-[[8-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 138682349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).