[(3R)-8-(3-bromophenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]carbamate

C27H33BrN2O9S2 — CID 139485896

About [(3R)-8-(3-bromophenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]carbamate

[(3R)-8-(3-bromophenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]carbamate (PubChem CID 139485896) has the molecular formula C27H33BrN2O9S2 and a molecular weight of 673.60 g/mol. Its IUPAC name is [(3R)-8-(3-bromophenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]carbamate.

Molecular Properties

• Compound Name: [(3R)-8-(3-bromophenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]carbamate
• PubChem CID: 139485896
• Molecular Formula: C27H33BrN2O9S2
• Molecular Weight: 673.60 g/mol
• Exact Mass: 672.08
• IUPAC Name: [(3R)-8-(3-bromophenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]carbamate
• SMILES: O=C(NCC(O)COc1cccc(S(=O)(=O)C2CC2)c1)O[C@H]1COC2(CCN(S(=O)(=O)c3cccc(Br)c3)CC2)C1
• InChI: InChI=1S/C27H33BrN2O9S2/c28-19-3-1-6-25(13-19)41(35,36)30-11-9-27(10-12-30)15-22(18-38-27)39-26(32)29-16-20(31)17-37-21-4-2-5-24(14-21)40(33,34)23-7-8-23/h1-6,13-14,20,22-23,31H,7-12,15-18H2,(H,29,32)/t20?,22-/m1/s1
• InChIKey: FTHRULUSWLJSOR-LWMIZPGFSA-N
• XLogP: 2.86
• TPSA: 148.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.60
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3R)-8-(3-bromophenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]carbamate?

The IUPAC name of [(3R)-8-(3-bromophenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]carbamate (CID 139485896) is [(3R)-8-(3-bromophenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]carbamate.

What is the SMILES notation for [(3R)-8-(3-bromophenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]carbamate?

The canonical SMILES for [(3R)-8-(3-bromophenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]carbamate is O=C(NCC(O)COc1cccc(S(=O)(=O)C2CC2)c1)O[C@H]1COC2(CCN(S(=O)(=O)c3cccc(Br)c3)CC2)C1.

What is the InChIKey of [(3R)-8-(3-bromophenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]carbamate?

The InChIKey is FTHRULUSWLJSOR-LWMIZPGFSA-N. The full InChI is InChI=1S/C27H33BrN2O9S2/c28-19-3-1-6-25(13-19)41(35,36)30-11-9-27(10-12-30)15-22(18-38-27)39-26(32)29-16-20(31)17-37-21-4-2-5-24(14-21)40(33,34)23-7-8-23/h1-6,13-14,20,22-23,31H,7-12,15-18H2,(H,29,32)/t20?,22-/m1/s1.

What are the key properties of [(3R)-8-(3-bromophenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]carbamate?

[(3R)-8-(3-bromophenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]carbamate has a molecular weight of 673.60 g/mol, XLogP of 2.86, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-8-(3-bromophenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[3-(3-cyclopropylsulfonylphenoxy)-2-hydroxypropyl]carbamate is sourced from PubChem (CID 139485896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).