ethyl 3-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate

C22H22F2N4O4S — CID 46093772

IUPACethyl 3-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2nc1N1CCCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C22H22F2N4O4S/c1-2-32-22(29)19-21(26-18-10-4-3-9-17(18)25-19)27-11-6-12-28(14-13-27)33(30,31)20-15(23)7-5-8-16(20)24/h3-5,7-10H,2,6,11-14H2,1H3
InChIKeyXWJVXPZWPMOUAN-UHFFFAOYSA-N
MW476.51 g/mol
LogP2.99
Rot. Bonds5

About ethyl 3-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate

ethyl 3-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate (PubChem CID 46093772) has the molecular formula C22H22F2N4O4S and a molecular weight of 476.51 g/mol. Its IUPAC name is ethyl 3-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
PubChem CID46093772
Molecular FormulaC22H22F2N4O4S
Molecular Weight476.51 g/mol
Exact Mass476.13
IUPAC Nameethyl 3-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2nc1N1CCCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C22H22F2N4O4S/c1-2-32-22(29)19-21(26-18-10-4-3-9-17(18)25-19)27-11-6-12-28(14-13-27)33(30,31)20-15(23)7-5-8-16(20)24/h3-5,7-10H,2,6,11-14H2,1H3
InChIKeyXWJVXPZWPMOUAN-UHFFFAOYSA-N
XLogP2.99
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]quinoxaline-2-carboxylate
CID 46093651
ethyl 3-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
CID 46093687
ethyl 3-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]quinoxaline-2-carboxylate
CID 46093646
ethyl 3-[4-[(2R)-2-chloropropanoyl]-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
CID 92760525
ethyl 3-[4-(benzenesulfonyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate
CID 46093776
ethyl 6,7-dichloro-3-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
CID 46093665
ethyl 3-[4-(4-methoxyphenyl)piperazin-1-yl]quinoxaline-2-carboxylate
CID 50765029
2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-phenylquinoxaline
CID 46093769
ethyl 3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
CID 46093128
ethyl 3-[4-(2,4-dimethylphenyl)piperazin-1-yl]quinoxaline-2-carboxylate
CID 50764980
ethyl 6,7-dichloro-3-[4-(3-methylbut-2-enoyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
CID 46093173
ethyl 6,7-dichloro-3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
CID 46093613

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate?
The IUPAC name of ethyl 3-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate (CID 46093772) is ethyl 3-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 3-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 3-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate is CCOC(=O)c1nc2ccccc2nc1N1CCCN(S(=O)(=O)c2c(F)cccc2F)CC1.
What is the InChIKey of ethyl 3-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate?
The InChIKey is XWJVXPZWPMOUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O4S/c1-2-32-22(29)19-21(26-18-10-4-3-9-17(18)25-19)27-11-6-12-28(14-13-27)33(30,31)20-15(23)7-5-8-16(20)24/h3-5,7-10H,2,6,11-14H2,1H3.
What are the key properties of ethyl 3-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate?
ethyl 3-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate has a molecular weight of 476.51 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate is sourced from PubChem (CID 46093772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).