ethyl (3S)-4-acetyl-7-[3-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C21H25N3O5S — CID 118317956

IUPACethyl (3S)-4-acetyl-7-[3-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCCOC(=O)N1C[C@H](C)N(C(C)=O)c2ccc(-c3cccc(NS(C)(=O)=O)c3)cc21
InChIInChI=1S/C21H25N3O5S/c1-5-29-21(26)23-13-14(2)24(15(3)25)19-10-9-17(12-20(19)23)16-7-6-8-18(11-16)22-30(4,27)28/h6-12,14,22H,5,13H2,1-4H3/t14-/m0/s1
InChIKeyQPXCVOYOAXXAHT-AWEZNQCLSA-N
MW431.51 g/mol
LogP3.44
Rot. Bonds4

About ethyl (3S)-4-acetyl-7-[3-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

ethyl (3S)-4-acetyl-7-[3-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118317956) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is ethyl (3S)-4-acetyl-7-[3-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-4-acetyl-7-[3-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118317956
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Nameethyl (3S)-4-acetyl-7-[3-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCCOC(=O)N1C[C@H](C)N(C(C)=O)c2ccc(-c3cccc(NS(C)(=O)=O)c3)cc21
InChIInChI=1S/C21H25N3O5S/c1-5-29-21(26)23-13-14(2)24(15(3)25)19-10-9-17(12-20(19)23)16-7-6-8-18(11-16)22-30(4,27)28/h6-12,14,22H,5,13H2,1-4H3/t14-/m0/s1
InChIKeyQPXCVOYOAXXAHT-AWEZNQCLSA-N
XLogP3.44
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (3S)-4-acetyl-7-[3-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-acetyl-7-[3-(dimethylsulfamoylamino)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123310868
ethyl 4-acetyl-7-[4-(methanesulfonamido)-3-methylphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123219271
ethyl 4-acetyl-7-(3-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123514612
ethyl (3S)-4-acetyl-7-(4-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080828
N-[3-[(2S)-1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]ethanesulfonamide
CID 118079245
N-[3-[(2S)-1-acetyl-2-methyl-4-(1-oxaspiro[4.7]dodecane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide
CID 146226544
ethyl (3S)-4-acetyl-7-[4-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 158114489
butyl 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 123180331
(3S)-4-acetyl-7-[4-(ethylsulfonylamino)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079566
propan-2-yl 4-acetyl-7-[3-fluoro-4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123203633
propan-2-yl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 118317955
propan-2-yl 4-acetyl-7-[3-(methanesulfonamido)-4-methoxyphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123389159

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-4-acetyl-7-[3-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of ethyl (3S)-4-acetyl-7-[3-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 118317956) is ethyl (3S)-4-acetyl-7-[3-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for ethyl (3S)-4-acetyl-7-[3-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for ethyl (3S)-4-acetyl-7-[3-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is CCOC(=O)N1C[C@H](C)N(C(C)=O)c2ccc(-c3cccc(NS(C)(=O)=O)c3)cc21.
What is the InChIKey of ethyl (3S)-4-acetyl-7-[3-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is QPXCVOYOAXXAHT-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-5-29-21(26)23-13-14(2)24(15(3)25)19-10-9-17(12-20(19)23)16-7-6-8-18(11-16)22-30(4,27)28/h6-12,14,22H,5,13H2,1-4H3/t14-/m0/s1.
What are the key properties of ethyl (3S)-4-acetyl-7-[3-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
ethyl (3S)-4-acetyl-7-[3-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 431.51 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-4-acetyl-7-[3-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118317956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).