N-(2-fluoroethyl)-3-[2-hydroxy-3-[[(3R)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide

C28H35FN4O7S2 — CID 138681434

IUPACN-(2-fluoroethyl)-3-[2-hydroxy-3-[[(3R)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide
SMILESO=S(=O)(NCCF)c1cccc(OCC(O)CN[C@H]2COC3(CCN(S(=O)(=O)c4cnc5ccccc5c4)CC3)C2)c1
InChIInChI=1S/C28H35FN4O7S2/c29-10-11-32-41(35,36)25-6-3-5-24(15-25)39-20-23(34)17-30-22-16-28(40-19-22)8-12-33(13-9-28)42(37,38)26-14-21-4-1-2-7-27(21)31-18-26/h1-7,14-15,18,22-23,30,32,34H,8-13,16-17,19-20H2/t22-,23?/m1/s1
InChIKeyMCJPZIJIUVLSCL-WTQRLHSKSA-N
MW622.74 g/mol
LogP1.82
Rot. Bonds12

About N-(2-fluoroethyl)-3-[2-hydroxy-3-[[(3R)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide

N-(2-fluoroethyl)-3-[2-hydroxy-3-[[(3R)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide (PubChem CID 138681434) has the molecular formula C28H35FN4O7S2 and a molecular weight of 622.74 g/mol. Its IUPAC name is N-(2-fluoroethyl)-3-[2-hydroxy-3-[[(3R)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-fluoroethyl)-3-[2-hydroxy-3-[[(3R)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide
PubChem CID138681434
Molecular FormulaC28H35FN4O7S2
Molecular Weight622.74 g/mol
Exact Mass622.19
IUPAC NameN-(2-fluoroethyl)-3-[2-hydroxy-3-[[(3R)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide
SMILESO=S(=O)(NCCF)c1cccc(OCC(O)CN[C@H]2COC3(CCN(S(=O)(=O)c4cnc5ccccc5c4)CC3)C2)c1
InChIInChI=1S/C28H35FN4O7S2/c29-10-11-32-41(35,36)25-6-3-5-24(15-25)39-20-23(34)17-30-22-16-28(40-19-22)8-12-33(13-9-28)42(37,38)26-14-21-4-1-2-7-27(21)31-18-26/h1-7,14-15,18,22-23,30,32,34H,8-13,16-17,19-20H2/t22-,23?/m1/s1
InChIKeyMCJPZIJIUVLSCL-WTQRLHSKSA-N
XLogP1.82
TPSA147.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.74
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-(2-fluoroethyl)-3-[2-hydroxy-3-[[(3R)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoroethyl)-3-[2-hydroxy-3-[[(3R)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide?
The IUPAC name of N-(2-fluoroethyl)-3-[2-hydroxy-3-[[(3R)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide (CID 138681434) is N-(2-fluoroethyl)-3-[2-hydroxy-3-[[(3R)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide.
What is the SMILES notation for N-(2-fluoroethyl)-3-[2-hydroxy-3-[[(3R)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide?
The canonical SMILES for N-(2-fluoroethyl)-3-[2-hydroxy-3-[[(3R)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide is O=S(=O)(NCCF)c1cccc(OCC(O)CN[C@H]2COC3(CCN(S(=O)(=O)c4cnc5ccccc5c4)CC3)C2)c1.
What is the InChIKey of N-(2-fluoroethyl)-3-[2-hydroxy-3-[[(3R)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide?
The InChIKey is MCJPZIJIUVLSCL-WTQRLHSKSA-N. The full InChI is InChI=1S/C28H35FN4O7S2/c29-10-11-32-41(35,36)25-6-3-5-24(15-25)39-20-23(34)17-30-22-16-28(40-19-22)8-12-33(13-9-28)42(37,38)26-14-21-4-1-2-7-27(21)31-18-26/h1-7,14-15,18,22-23,30,32,34H,8-13,16-17,19-20H2/t22-,23?/m1/s1.
What are the key properties of N-(2-fluoroethyl)-3-[2-hydroxy-3-[[(3R)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide?
N-(2-fluoroethyl)-3-[2-hydroxy-3-[[(3R)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide has a molecular weight of 622.74 g/mol, XLogP of 1.82, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoroethyl)-3-[2-hydroxy-3-[[(3R)-8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide is sourced from PubChem (CID 138681434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).