1-(3-methylsulfonylphenoxy)-3-[[(3S)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol

C27H33N3O7S2 — CID 139509383

IUPAC1-(3-methylsulfonylphenoxy)-3-[[(3S)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
SMILESCS(=O)(=O)c1cccc(OCC(O)CN[C@@H]2COC3(CCN(S(=O)(=O)c4cnc5ccccc5c4)CC3)C2)c1
InChIInChI=1S/C27H33N3O7S2/c1-38(32,33)24-7-4-6-23(14-24)36-19-22(31)16-28-21-15-27(37-18-21)9-11-30(12-10-27)39(34,35)25-13-20-5-2-3-8-26(20)29-17-25/h2-8,13-14,17,21-22,28,31H,9-12,15-16,18-19H2,1H3/t21-,22?/m0/s1
InChIKeyHPNIDYKGGYZBLE-HMTLIYDFSA-N
MW575.71 g/mol
LogP1.98
Rot. Bonds9

About 1-(3-methylsulfonylphenoxy)-3-[[(3S)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol

1-(3-methylsulfonylphenoxy)-3-[[(3S)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol (PubChem CID 139509383) has the molecular formula C27H33N3O7S2 and a molecular weight of 575.71 g/mol. Its IUPAC name is 1-(3-methylsulfonylphenoxy)-3-[[(3S)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-(3-methylsulfonylphenoxy)-3-[[(3S)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
PubChem CID139509383
Molecular FormulaC27H33N3O7S2
Molecular Weight575.71 g/mol
Exact Mass575.18
IUPAC Name1-(3-methylsulfonylphenoxy)-3-[[(3S)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
SMILESCS(=O)(=O)c1cccc(OCC(O)CN[C@@H]2COC3(CCN(S(=O)(=O)c4cnc5ccccc5c4)CC3)C2)c1
InChIInChI=1S/C27H33N3O7S2/c1-38(32,33)24-7-4-6-23(14-24)36-19-22(31)16-28-21-15-27(37-18-21)9-11-30(12-10-27)39(34,35)25-13-20-5-2-3-8-26(20)29-17-25/h2-8,13-14,17,21-22,28,31H,9-12,15-16,18-19H2,1H3/t21-,22?/m0/s1
InChIKeyHPNIDYKGGYZBLE-HMTLIYDFSA-N
XLogP1.98
TPSA135.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.71
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylphenoxy)-3-[[(3S)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol?
The IUPAC name of 1-(3-methylsulfonylphenoxy)-3-[[(3S)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol (CID 139509383) is 1-(3-methylsulfonylphenoxy)-3-[[(3S)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol.
What is the SMILES notation for 1-(3-methylsulfonylphenoxy)-3-[[(3S)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol?
The canonical SMILES for 1-(3-methylsulfonylphenoxy)-3-[[(3S)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol is CS(=O)(=O)c1cccc(OCC(O)CN[C@@H]2COC3(CCN(S(=O)(=O)c4cnc5ccccc5c4)CC3)C2)c1.
What is the InChIKey of 1-(3-methylsulfonylphenoxy)-3-[[(3S)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol?
The InChIKey is HPNIDYKGGYZBLE-HMTLIYDFSA-N. The full InChI is InChI=1S/C27H33N3O7S2/c1-38(32,33)24-7-4-6-23(14-24)36-19-22(31)16-28-21-15-27(37-18-21)9-11-30(12-10-27)39(34,35)25-13-20-5-2-3-8-26(20)29-17-25/h2-8,13-14,17,21-22,28,31H,9-12,15-16,18-19H2,1H3/t21-,22?/m0/s1.
What are the key properties of 1-(3-methylsulfonylphenoxy)-3-[[(3S)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol?
1-(3-methylsulfonylphenoxy)-3-[[(3S)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol has a molecular weight of 575.71 g/mol, XLogP of 1.98, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylphenoxy)-3-[[(3S)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol is sourced from PubChem (CID 139509383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).