[4-[[(4S)-1-cyano-4-ethyl-7,8-difluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl]sulfonyl]phenyl] sulfamate

C20H16F2N4O5S2 — CID 69062875

IUPAC[4-[[(4S)-1-cyano-4-ethyl-7,8-difluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl]sulfonyl]phenyl] sulfamate
SMILESCC[C@H]1c2ccc(C#N)n2-c2cc(F)c(F)cc2N1S(=O)(=O)c1ccc(OS(N)(=O)=O)cc1
InChIInChI=1S/C20H16F2N4O5S2/c1-2-17-18-8-3-12(11-23)25(18)19-9-15(21)16(22)10-20(19)26(17)32(27,28)14-6-4-13(5-7-14)31-33(24,29)30/h3-10,17H,2H2,1H3,(H2,24,29,30)/t17-/m0/s1
InChIKeyGKELXFWJEARCLM-KRWDZBQOSA-N
MW494.50 g/mol
LogP2.87
Rot. Bonds5

About [4-[[(4S)-1-cyano-4-ethyl-7,8-difluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl]sulfonyl]phenyl] sulfamate

[4-[[(4S)-1-cyano-4-ethyl-7,8-difluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl]sulfonyl]phenyl] sulfamate (PubChem CID 69062875) has the molecular formula C20H16F2N4O5S2 and a molecular weight of 494.50 g/mol. Its IUPAC name is [4-[[(4S)-1-cyano-4-ethyl-7,8-difluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl]sulfonyl]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[[(4S)-1-cyano-4-ethyl-7,8-difluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl]sulfonyl]phenyl] sulfamate
PubChem CID69062875
Molecular FormulaC20H16F2N4O5S2
Molecular Weight494.50 g/mol
Exact Mass494.05
IUPAC Name[4-[[(4S)-1-cyano-4-ethyl-7,8-difluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl]sulfonyl]phenyl] sulfamate
SMILESCC[C@H]1c2ccc(C#N)n2-c2cc(F)c(F)cc2N1S(=O)(=O)c1ccc(OS(N)(=O)=O)cc1
InChIInChI=1S/C20H16F2N4O5S2/c1-2-17-18-8-3-12(11-23)25(18)19-9-15(21)16(22)10-20(19)26(17)32(27,28)14-6-4-13(5-7-14)31-33(24,29)30/h3-10,17H,2H2,1H3,(H2,24,29,30)/t17-/m0/s1
InChIKeyGKELXFWJEARCLM-KRWDZBQOSA-N
XLogP2.87
TPSA135.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[[(4S)-1-cyano-4-ethyl-7,8-difluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl]sulfonyl]phenyl] sulfamate?
The IUPAC name of [4-[[(4S)-1-cyano-4-ethyl-7,8-difluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl]sulfonyl]phenyl] sulfamate (CID 69062875) is [4-[[(4S)-1-cyano-4-ethyl-7,8-difluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl]sulfonyl]phenyl] sulfamate.
What is the SMILES notation for [4-[[(4S)-1-cyano-4-ethyl-7,8-difluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl]sulfonyl]phenyl] sulfamate?
The canonical SMILES for [4-[[(4S)-1-cyano-4-ethyl-7,8-difluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl]sulfonyl]phenyl] sulfamate is CC[C@H]1c2ccc(C#N)n2-c2cc(F)c(F)cc2N1S(=O)(=O)c1ccc(OS(N)(=O)=O)cc1.
What is the InChIKey of [4-[[(4S)-1-cyano-4-ethyl-7,8-difluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl]sulfonyl]phenyl] sulfamate?
The InChIKey is GKELXFWJEARCLM-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H16F2N4O5S2/c1-2-17-18-8-3-12(11-23)25(18)19-9-15(21)16(22)10-20(19)26(17)32(27,28)14-6-4-13(5-7-14)31-33(24,29)30/h3-10,17H,2H2,1H3,(H2,24,29,30)/t17-/m0/s1.
What are the key properties of [4-[[(4S)-1-cyano-4-ethyl-7,8-difluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl]sulfonyl]phenyl] sulfamate?
[4-[[(4S)-1-cyano-4-ethyl-7,8-difluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl]sulfonyl]phenyl] sulfamate has a molecular weight of 494.50 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4S)-1-cyano-4-ethyl-7,8-difluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl]sulfonyl]phenyl] sulfamate is sourced from PubChem (CID 69062875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).