propan-2-yl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate

C22H26N2O5S — CID 118080562

IUPACpropan-2-yl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C22H26N2O5S/c1-14(2)29-22(26)23-13-15(3)24(16(4)25)20-11-8-18(12-21(20)23)17-6-9-19(10-7-17)30(5,27)28/h6-12,14-15H,13H2,1-5H3/t15-/m0/s1
InChIKeyLLPZDFFDKXBSEA-HNNXBMFYSA-N
MW430.53 g/mol
LogP3.86
Rot. Bonds3

About propan-2-yl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate

propan-2-yl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118080562) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is propan-2-yl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118080562
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Namepropan-2-yl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C22H26N2O5S/c1-14(2)29-22(26)23-13-15(3)24(16(4)25)20-11-8-18(12-21(20)23)17-6-9-19(10-7-17)30(5,27)28/h6-12,14-15H,13H2,1-5H3/t15-/m0/s1
InChIKeyLLPZDFFDKXBSEA-HNNXBMFYSA-N
XLogP3.86
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118080153
Isobutyl 4-(3-(methylsulfonyl)phenyl)-2-phenylpiperazine-1-carboxylate
CID 137554403
Isopropyl 4-(3-(methylsulfonyl)phenyl)-2-phenylpiperazine-1-carboxylate
CID 137554406
(3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118078860
(3,3-difluorocyclobutyl) (3S)-4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118078933
(3,3-Difluorocyclobutyl) 4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118078935
(3S)-4-acetyl-7-(3-fluoro-4-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118078937
(3S)-4-acetyl-6-fluoro-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079014
1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-fluoro-3-methylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079149
1-[(2S)-4-(cyclobutanecarbonyl)-6-(3-fluoro-4-methylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079206
(3,3-Difluorocyclobutyl) 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 118079237
(3,3-difluorocyclobutyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 118079239

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate (CID 118080562) is propan-2-yl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)OC(C)C)C[C@@H]1C.
What is the InChIKey of propan-2-yl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is LLPZDFFDKXBSEA-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-14(2)29-22(26)23-13-15(3)24(16(4)25)20-11-8-18(12-21(20)23)17-6-9-19(10-7-17)30(5,27)28/h6-12,14-15H,13H2,1-5H3/t15-/m0/s1.
What are the key properties of propan-2-yl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate?
propan-2-yl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 430.53 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118080562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).