(2S)-1-[[(3S)-8-(3-bromo-4-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propan-2-ol

C28H37BrN2O9S2 — CID 139486378

About (2S)-1-[[(3S)-8-(3-bromo-4-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propan-2-ol

(2S)-1-[[(3S)-8-(3-bromo-4-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propan-2-ol (PubChem CID 139486378) has the molecular formula C28H37BrN2O9S2 and a molecular weight of 689.65 g/mol. Its IUPAC name is (2S)-1-[[(3S)-8-(3-bromo-4-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[[(3S)-8-(3-bromo-4-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propan-2-ol
• PubChem CID: 139486378
• Molecular Formula: C28H37BrN2O9S2
• Molecular Weight: 689.65 g/mol
• Exact Mass: 688.11
• IUPAC Name: (2S)-1-[[(3S)-8-(3-bromo-4-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propan-2-ol
• SMILES: COc1ccc(S(=O)(=O)N2CCC3(CC2)C[C@H](NC[C@H](O)COc2cccc(S(=O)(=O)C4(CO)CC4)c2)CO3)cc1Br
• InChI: InChI=1S/C28H37BrN2O9S2/c1-38-26-6-5-24(14-25(26)29)42(36,37)31-11-9-27(10-12-31)15-20(17-40-27)30-16-21(33)18-39-22-3-2-4-23(13-22)41(34,35)28(19-32)7-8-28/h2-6,13-14,20-21,30,32-33H,7-12,15-19H2,1H3/t20-,21-/m0/s1
• InChIKey: OAEHFKOVRLXYPB-SFTDATJTSA-N
• XLogP: 2.10
• TPSA: 151.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.65
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(3S)-8-(3-bromo-4-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propan-2-ol?

The IUPAC name of (2S)-1-[[(3S)-8-(3-bromo-4-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propan-2-ol (CID 139486378) is (2S)-1-[[(3S)-8-(3-bromo-4-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propan-2-ol.

What is the SMILES notation for (2S)-1-[[(3S)-8-(3-bromo-4-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propan-2-ol?

The canonical SMILES for (2S)-1-[[(3S)-8-(3-bromo-4-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propan-2-ol is COc1ccc(S(=O)(=O)N2CCC3(CC2)C[C@H](NC[C@H](O)COc2cccc(S(=O)(=O)C4(CO)CC4)c2)CO3)cc1Br.

What is the InChIKey of (2S)-1-[[(3S)-8-(3-bromo-4-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propan-2-ol?

The InChIKey is OAEHFKOVRLXYPB-SFTDATJTSA-N. The full InChI is InChI=1S/C28H37BrN2O9S2/c1-38-26-6-5-24(14-25(26)29)42(36,37)31-11-9-27(10-12-31)15-20(17-40-27)30-16-21(33)18-39-22-3-2-4-23(13-22)41(34,35)28(19-32)7-8-28/h2-6,13-14,20-21,30,32-33H,7-12,15-19H2,1H3/t20-,21-/m0/s1.

What are the key properties of (2S)-1-[[(3S)-8-(3-bromo-4-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propan-2-ol?

(2S)-1-[[(3S)-8-(3-bromo-4-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propan-2-ol has a molecular weight of 689.65 g/mol, XLogP of 2.10, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[(3S)-8-(3-bromo-4-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-[1-(hydroxymethyl)cyclopropyl]sulfonylphenoxy]propan-2-ol is sourced from PubChem (CID 139486378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).