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

C21H18F2N4O5S2 — CID 69063918

IUPAC[4-[[(4S)-1-cyano-4-ethyl-7,8-difluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl]sulfonyl]-2-methylphenyl] sulfamate
SMILESCC[C@H]1c2ccc(C#N)n2-c2cc(F)c(F)cc2N1S(=O)(=O)c1ccc(OS(N)(=O)=O)c(C)c1
InChIInChI=1S/C21H18F2N4O5S2/c1-3-17-18-6-4-13(11-24)26(18)19-9-15(22)16(23)10-20(19)27(17)33(28,29)14-5-7-21(12(2)8-14)32-34(25,30)31/h4-10,17H,3H2,1-2H3,(H2,25,30,31)/t17-/m0/s1
InChIKeyBMMIRDXVYZUHKK-KRWDZBQOSA-N
MW508.53 g/mol
LogP3.18
Rot. Bonds5

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

[4-[[(4S)-1-cyano-4-ethyl-7,8-difluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl]sulfonyl]-2-methylphenyl] sulfamate (PubChem CID 69063918) has the molecular formula C21H18F2N4O5S2 and a molecular weight of 508.53 g/mol. Its IUPAC name is [4-[[(4S)-1-cyano-4-ethyl-7,8-difluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl]sulfonyl]-2-methylphenyl] sulfamate.

Molecular Properties

Compound Name[4-[[(4S)-1-cyano-4-ethyl-7,8-difluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl]sulfonyl]-2-methylphenyl] sulfamate
PubChem CID69063918
Molecular FormulaC21H18F2N4O5S2
Molecular Weight508.53 g/mol
Exact Mass508.07
IUPAC Name[4-[[(4S)-1-cyano-4-ethyl-7,8-difluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl]sulfonyl]-2-methylphenyl] sulfamate
SMILESCC[C@H]1c2ccc(C#N)n2-c2cc(F)c(F)cc2N1S(=O)(=O)c1ccc(OS(N)(=O)=O)c(C)c1
InChIInChI=1S/C21H18F2N4O5S2/c1-3-17-18-6-4-13(11-24)26(18)19-9-15(22)16(23)10-20(19)27(17)33(28,29)14-5-7-21(12(2)8-14)32-34(25,30)31/h4-10,17H,3H2,1-2H3,(H2,25,30,31)/t17-/m0/s1
InChIKeyBMMIRDXVYZUHKK-KRWDZBQOSA-N
XLogP3.18
TPSA135.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[[(4S)-1-cyano-4-ethyl-7,8-difluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl]sulfonyl]phenyl] sulfamate
CID 69062875
7-bromo-4-ethyl-5-(4-hydroxyphenyl)sulfonyl-4H-pyrrolo[1,2-a]quinoxaline-1-carbonitrile
CID 11619494
4-[(4-ethyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)sulfonyl]-2-methylphenol
CID 11516181
4-[(4-ethyl-7-fluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl)sulfonyl]-2,6-dimethylphenol
CID 11711064
5-(3-chloro-4-methoxyphenyl)sulfonyl-4-ethyl-7-fluoro-4H-pyrrolo[1,2-a]quinoxaline
CID 69069134
ethyl-(4-fluoro-3-methylphenyl)-imino-oxo-λ6-sulfane
CID 135226970
[4-(4-cyanato-3-methylphenyl)sulfonyl-2-methylphenyl] cyanate
CID 68633724
4-(4,5-difluoro-2-methylphenoxy)benzenesulfonamide
CID 114276763
1-(4-ethoxy-3-methylphenyl)sulfonyl-3-(4-fluorophenyl)sulfonylazetidine
CID 90593218
3-methyl-4-prop-2-enoxybenzenesulfonamide
CID 82921078
(2S)-2-[4-[4-[(1R)-1-cyanoethoxy]-3-methylphenyl]sulfonyl-2-methylphenoxy]propanenitrile
CID 7844970
4-butoxy-3-methylbenzenesulfonamide
CID 43164510

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]-2-methylphenyl] sulfamate?
The IUPAC name of [4-[[(4S)-1-cyano-4-ethyl-7,8-difluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl]sulfonyl]-2-methylphenyl] sulfamate (CID 69063918) is [4-[[(4S)-1-cyano-4-ethyl-7,8-difluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl]sulfonyl]-2-methylphenyl] 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]-2-methylphenyl] sulfamate?
The canonical SMILES for [4-[[(4S)-1-cyano-4-ethyl-7,8-difluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl]sulfonyl]-2-methylphenyl] sulfamate is CC[C@H]1c2ccc(C#N)n2-c2cc(F)c(F)cc2N1S(=O)(=O)c1ccc(OS(N)(=O)=O)c(C)c1.
What is the InChIKey of [4-[[(4S)-1-cyano-4-ethyl-7,8-difluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl]sulfonyl]-2-methylphenyl] sulfamate?
The InChIKey is BMMIRDXVYZUHKK-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18F2N4O5S2/c1-3-17-18-6-4-13(11-24)26(18)19-9-15(22)16(23)10-20(19)27(17)33(28,29)14-5-7-21(12(2)8-14)32-34(25,30)31/h4-10,17H,3H2,1-2H3,(H2,25,30,31)/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]-2-methylphenyl] sulfamate?
[4-[[(4S)-1-cyano-4-ethyl-7,8-difluoro-4H-pyrrolo[1,2-a]quinoxalin-5-yl]sulfonyl]-2-methylphenyl] sulfamate has a molecular weight of 508.53 g/mol, XLogP of 3.18, 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]-2-methylphenyl] sulfamate is sourced from PubChem (CID 69063918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).