N-(2-fluoroethyl)-3-[2-hydroxy-3-[[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide

C27H38FN5O8S2 — CID 138680974

IUPACN-(2-fluoroethyl)-3-[2-hydroxy-3-[[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide
SMILESCN1CCOc2ncc(S(=O)(=O)N3CCC4(CC3)C[C@@H](NCC(O)COc3cccc(S(=O)(=O)NCCF)c3)CO4)cc21
InChIInChI=1S/C27H38FN5O8S2/c1-32-11-12-39-26-25(32)14-24(17-30-26)43(37,38)33-9-5-27(6-10-33)15-20(18-41-27)29-16-21(34)19-40-22-3-2-4-23(13-22)42(35,36)31-8-7-28/h2-4,13-14,17,20-21,29,31,34H,5-12,15-16,18-19H2,1H3/t20-,21?/m1/s1
InChIKeyPNNQRZDFRAMSBP-VQCQRNETSA-N
MW643.76 g/mol
LogP0.50
Rot. Bonds12

About N-(2-fluoroethyl)-3-[2-hydroxy-3-[[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide

N-(2-fluoroethyl)-3-[2-hydroxy-3-[[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide (PubChem CID 138680974) has the molecular formula C27H38FN5O8S2 and a molecular weight of 643.76 g/mol. Its IUPAC name is N-(2-fluoroethyl)-3-[2-hydroxy-3-[[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-fluoroethyl)-3-[2-hydroxy-3-[[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide
PubChem CID138680974
Molecular FormulaC27H38FN5O8S2
Molecular Weight643.76 g/mol
Exact Mass643.21
IUPAC NameN-(2-fluoroethyl)-3-[2-hydroxy-3-[[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide
SMILESCN1CCOc2ncc(S(=O)(=O)N3CCC4(CC3)C[C@@H](NCC(O)COc3cccc(S(=O)(=O)NCCF)c3)CO4)cc21
InChIInChI=1S/C27H38FN5O8S2/c1-32-11-12-39-26-25(32)14-24(17-30-26)43(37,38)33-9-5-27(6-10-33)15-20(18-41-27)29-16-21(34)19-40-22-3-2-4-23(13-22)42(35,36)31-8-7-28/h2-4,13-14,17,20-21,29,31,34H,5-12,15-16,18-19H2,1H3/t20-,21?/m1/s1
InChIKeyPNNQRZDFRAMSBP-VQCQRNETSA-N
XLogP0.50
TPSA159.63 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.76
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-(2-fluoroethyl)-3-[2-hydroxy-3-[[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-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-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-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-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide (CID 138680974) is N-(2-fluoroethyl)-3-[2-hydroxy-3-[[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-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-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-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-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide is CN1CCOc2ncc(S(=O)(=O)N3CCC4(CC3)C[C@@H](NCC(O)COc3cccc(S(=O)(=O)NCCF)c3)CO4)cc21.
What is the InChIKey of N-(2-fluoroethyl)-3-[2-hydroxy-3-[[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide?
The InChIKey is PNNQRZDFRAMSBP-VQCQRNETSA-N. The full InChI is InChI=1S/C27H38FN5O8S2/c1-32-11-12-39-26-25(32)14-24(17-30-26)43(37,38)33-9-5-27(6-10-33)15-20(18-41-27)29-16-21(34)19-40-22-3-2-4-23(13-22)42(35,36)31-8-7-28/h2-4,13-14,17,20-21,29,31,34H,5-12,15-16,18-19H2,1H3/t20-,21?/m1/s1.
What are the key properties of N-(2-fluoroethyl)-3-[2-hydroxy-3-[[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide?
N-(2-fluoroethyl)-3-[2-hydroxy-3-[[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide has a molecular weight of 643.76 g/mol, XLogP of 0.50, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoroethyl)-3-[2-hydroxy-3-[[(3R)-8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide is sourced from PubChem (CID 138680974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).