3-[3-(8-azaspiro[4.5]decan-8-ylsulfonyl)-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-6-oxabicyclo[3.1.0]hex-3-en-2-one

C28H34ClN3O6S — CID 163709874

IUPAC3-[3-(8-azaspiro[4.5]decan-8-ylsulfonyl)-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-6-oxabicyclo[3.1.0]hex-3-en-2-one
SMILESCC[C@@H](NC1=C(Nc2ccc(Cl)c(S(=O)(=O)N3CCC4(CCCC4)CC3)c2O)C(=O)C2OC12)c1ccc(C)o1
InChIInChI=1S/C28H34ClN3O6S/c1-3-18(20-9-6-16(2)37-20)30-22-21(24(34)26-25(22)38-26)31-19-8-7-17(29)27(23(19)33)39(35,36)32-14-12-28(13-15-32)10-4-5-11-28/h6-9,18,25-26,30-31,33H,3-5,10-15H2,1-2H3/t18-,25?,26?/m1/s1
InChIKeyKIGLXCMHOILBAH-GTANCFNGSA-N
MW576.12 g/mol
LogP5.01
Rot. Bonds8

About 3-[3-(8-azaspiro[4.5]decan-8-ylsulfonyl)-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-6-oxabicyclo[3.1.0]hex-3-en-2-one

3-[3-(8-azaspiro[4.5]decan-8-ylsulfonyl)-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-6-oxabicyclo[3.1.0]hex-3-en-2-one (PubChem CID 163709874) has the molecular formula C28H34ClN3O6S and a molecular weight of 576.12 g/mol. Its IUPAC name is 3-[3-(8-azaspiro[4.5]decan-8-ylsulfonyl)-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-6-oxabicyclo[3.1.0]hex-3-en-2-one.

Molecular Properties

Compound Name3-[3-(8-azaspiro[4.5]decan-8-ylsulfonyl)-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-6-oxabicyclo[3.1.0]hex-3-en-2-one
PubChem CID163709874
Molecular FormulaC28H34ClN3O6S
Molecular Weight576.12 g/mol
Exact Mass575.19
IUPAC Name3-[3-(8-azaspiro[4.5]decan-8-ylsulfonyl)-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-6-oxabicyclo[3.1.0]hex-3-en-2-one
SMILESCC[C@@H](NC1=C(Nc2ccc(Cl)c(S(=O)(=O)N3CCC4(CCCC4)CC3)c2O)C(=O)C2OC12)c1ccc(C)o1
InChIInChI=1S/C28H34ClN3O6S/c1-3-18(20-9-6-16(2)37-20)30-22-21(24(34)26-25(22)38-26)31-19-8-7-17(29)27(23(19)33)39(35,36)32-14-12-28(13-15-32)10-4-5-11-28/h6-9,18,25-26,30-31,33H,3-5,10-15H2,1-2H3/t18-,25?,26?/m1/s1
InChIKeyKIGLXCMHOILBAH-GTANCFNGSA-N
XLogP5.01
TPSA124.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.12
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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6-chloro-2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]thiadiazolo[3,4-b]pyrazin-6-yl]amino]benzenesulfonamide
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CID 59327356
3-[3-(azepane-1-carbonyl)-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
CID 58736566
3-[4-chloro-2-hydroxy-3-(4-propylpiperazin-1-yl)sulfonylanilino]-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione
CID 59327363
3-[3-(4-tert-butylpiperazin-1-yl)sulfonyl-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione
CID 59327365
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CID 59327347
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3-chloro-6-[[4-[(4-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-pyrrolidin-1-ylsulfonylphenol;ethane;2-methylpropane
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CID 129150770

Frequently Asked Questions

What is the IUPAC name of 3-[3-(8-azaspiro[4.5]decan-8-ylsulfonyl)-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-6-oxabicyclo[3.1.0]hex-3-en-2-one?
The IUPAC name of 3-[3-(8-azaspiro[4.5]decan-8-ylsulfonyl)-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-6-oxabicyclo[3.1.0]hex-3-en-2-one (CID 163709874) is 3-[3-(8-azaspiro[4.5]decan-8-ylsulfonyl)-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-6-oxabicyclo[3.1.0]hex-3-en-2-one.
What is the SMILES notation for 3-[3-(8-azaspiro[4.5]decan-8-ylsulfonyl)-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-6-oxabicyclo[3.1.0]hex-3-en-2-one?
The canonical SMILES for 3-[3-(8-azaspiro[4.5]decan-8-ylsulfonyl)-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-6-oxabicyclo[3.1.0]hex-3-en-2-one is CC[C@@H](NC1=C(Nc2ccc(Cl)c(S(=O)(=O)N3CCC4(CCCC4)CC3)c2O)C(=O)C2OC12)c1ccc(C)o1.
What is the InChIKey of 3-[3-(8-azaspiro[4.5]decan-8-ylsulfonyl)-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-6-oxabicyclo[3.1.0]hex-3-en-2-one?
The InChIKey is KIGLXCMHOILBAH-GTANCFNGSA-N. The full InChI is InChI=1S/C28H34ClN3O6S/c1-3-18(20-9-6-16(2)37-20)30-22-21(24(34)26-25(22)38-26)31-19-8-7-17(29)27(23(19)33)39(35,36)32-14-12-28(13-15-32)10-4-5-11-28/h6-9,18,25-26,30-31,33H,3-5,10-15H2,1-2H3/t18-,25?,26?/m1/s1.
What are the key properties of 3-[3-(8-azaspiro[4.5]decan-8-ylsulfonyl)-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-6-oxabicyclo[3.1.0]hex-3-en-2-one?
3-[3-(8-azaspiro[4.5]decan-8-ylsulfonyl)-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-6-oxabicyclo[3.1.0]hex-3-en-2-one has a molecular weight of 576.12 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(8-azaspiro[4.5]decan-8-ylsulfonyl)-4-chloro-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-6-oxabicyclo[3.1.0]hex-3-en-2-one is sourced from PubChem (CID 163709874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).