N-(2-fluoroethyl)-3-[(2S)-2-hydroxy-3-[[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide

C28H35FN4O7S2 — CID 138681329

IUPACN-(2-fluoroethyl)-3-[(2S)-2-hydroxy-3-[[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide
SMILESO=S(=O)(NCCF)c1cccc(OC[C@@H](O)CN[C@H]2COC3(CCN(S(=O)(=O)c4ccc5ncccc5c4)CC3)C2)c1
InChIInChI=1S/C28H35FN4O7S2/c29-10-12-32-41(35,36)25-5-1-4-24(16-25)39-20-23(34)18-31-22-17-28(40-19-22)8-13-33(14-9-28)42(37,38)26-6-7-27-21(15-26)3-2-11-30-27/h1-7,11,15-16,22-23,31-32,34H,8-10,12-14,17-20H2/t22-,23+/m1/s1
InChIKeyDPICJLYOAKXIHB-PKTZIBPZSA-N
MW622.74 g/mol
LogP1.82
Rot. Bonds12

About N-(2-fluoroethyl)-3-[(2S)-2-hydroxy-3-[[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide

N-(2-fluoroethyl)-3-[(2S)-2-hydroxy-3-[[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide (PubChem CID 138681329) has the molecular formula C28H35FN4O7S2 and a molecular weight of 622.74 g/mol. Its IUPAC name is N-(2-fluoroethyl)-3-[(2S)-2-hydroxy-3-[[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-fluoroethyl)-3-[(2S)-2-hydroxy-3-[[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide
PubChem CID138681329
Molecular FormulaC28H35FN4O7S2
Molecular Weight622.74 g/mol
Exact Mass622.19
IUPAC NameN-(2-fluoroethyl)-3-[(2S)-2-hydroxy-3-[[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide
SMILESO=S(=O)(NCCF)c1cccc(OC[C@@H](O)CN[C@H]2COC3(CCN(S(=O)(=O)c4ccc5ncccc5c4)CC3)C2)c1
InChIInChI=1S/C28H35FN4O7S2/c29-10-12-32-41(35,36)25-5-1-4-24(16-25)39-20-23(34)18-31-22-17-28(40-19-22)8-13-33(14-9-28)42(37,38)26-6-7-27-21(15-26)3-2-11-30-27/h1-7,11,15-16,22-23,31-32,34H,8-10,12-14,17-20H2/t22-,23+/m1/s1
InChIKeyDPICJLYOAKXIHB-PKTZIBPZSA-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-[(2S)-2-hydroxy-3-[[(3R)-8-quinolin-6-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-[(2S)-2-hydroxy-3-[[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide?
The IUPAC name of N-(2-fluoroethyl)-3-[(2S)-2-hydroxy-3-[[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide (CID 138681329) is N-(2-fluoroethyl)-3-[(2S)-2-hydroxy-3-[[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide.
What is the SMILES notation for N-(2-fluoroethyl)-3-[(2S)-2-hydroxy-3-[[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide?
The canonical SMILES for N-(2-fluoroethyl)-3-[(2S)-2-hydroxy-3-[[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide is O=S(=O)(NCCF)c1cccc(OC[C@@H](O)CN[C@H]2COC3(CCN(S(=O)(=O)c4ccc5ncccc5c4)CC3)C2)c1.
What is the InChIKey of N-(2-fluoroethyl)-3-[(2S)-2-hydroxy-3-[[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide?
The InChIKey is DPICJLYOAKXIHB-PKTZIBPZSA-N. The full InChI is InChI=1S/C28H35FN4O7S2/c29-10-12-32-41(35,36)25-5-1-4-24(16-25)39-20-23(34)18-31-22-17-28(40-19-22)8-13-33(14-9-28)42(37,38)26-6-7-27-21(15-26)3-2-11-30-27/h1-7,11,15-16,22-23,31-32,34H,8-10,12-14,17-20H2/t22-,23+/m1/s1.
What are the key properties of N-(2-fluoroethyl)-3-[(2S)-2-hydroxy-3-[[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide?
N-(2-fluoroethyl)-3-[(2S)-2-hydroxy-3-[[(3R)-8-quinolin-6-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-[(2S)-2-hydroxy-3-[[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide is sourced from PubChem (CID 138681329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).