(3S)-4-acetyl-N-[(2-methoxyphenyl)methyl]-3-methyl-7-(4-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxamide

C26H28N4O5S — CID 146226508

IUPAC(3S)-4-acetyl-N-[(2-methoxyphenyl)methyl]-3-methyl-7-(4-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxamide
SMILESCOc1ccccc1CNC(=O)N1C[C@H](C)N(C(C)=O)c2ccc(-c3ccc(S(N)(=O)=O)cc3)cc21
InChIInChI=1S/C26H28N4O5S/c1-17-16-29(26(32)28-15-21-6-4-5-7-25(21)35-3)24-14-20(10-13-23(24)30(17)18(2)31)19-8-11-22(12-9-19)36(27,33)34/h4-14,17H,15-16H2,1-3H3,(H,28,32)(H2,27,33,34)/t17-/m0/s1
InChIKeyIQBMYMKZSWQMNI-KRWDZBQOSA-N
MW508.60 g/mol
LogP3.48
Rot. Bonds5

About (3S)-4-acetyl-N-[(2-methoxyphenyl)methyl]-3-methyl-7-(4-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxamide

(3S)-4-acetyl-N-[(2-methoxyphenyl)methyl]-3-methyl-7-(4-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxamide (PubChem CID 146226508) has the molecular formula C26H28N4O5S and a molecular weight of 508.60 g/mol. Its IUPAC name is (3S)-4-acetyl-N-[(2-methoxyphenyl)methyl]-3-methyl-7-(4-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxamide.

Molecular Properties

Compound Name(3S)-4-acetyl-N-[(2-methoxyphenyl)methyl]-3-methyl-7-(4-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxamide
PubChem CID146226508
Molecular FormulaC26H28N4O5S
Molecular Weight508.60 g/mol
Exact Mass508.18
IUPAC Name(3S)-4-acetyl-N-[(2-methoxyphenyl)methyl]-3-methyl-7-(4-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxamide
SMILESCOc1ccccc1CNC(=O)N1C[C@H](C)N(C(C)=O)c2ccc(-c3ccc(S(N)(=O)=O)cc3)cc21
InChIInChI=1S/C26H28N4O5S/c1-17-16-29(26(32)28-15-21-6-4-5-7-25(21)35-3)24-14-20(10-13-23(24)30(17)18(2)31)19-8-11-22(12-9-19)36(27,33)34/h4-14,17H,15-16H2,1-3H3,(H,28,32)(H2,27,33,34)/t17-/m0/s1
InChIKeyIQBMYMKZSWQMNI-KRWDZBQOSA-N
XLogP3.48
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dimethoxybenzyl)-2-(2-(3-ethylphenyl)-1,1-dioxido-3-oxo-2H-benzo[e][1,2,4]thiadiazin-4(3H)-yl)acetamide
CID 16033761
N-[4-[(2-methoxyphenyl)methyl]-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-4-methylbenzenesulfonamide
CID 142296528
2-[[(1,4-Dimethyl-2,3-dioxo-1,2,3,4-tetrahydro-6-quinoxalinyl)sulfonyl](methyl)amino]-N~1~-(2-methoxybenzyl)acetamide
CID 20876071
(4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxamide
CID 155021152
N-[2-[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]ethyl]-N-methylacetamide
CID 155021304
(4aS)-8-[3-(difluoromethoxy)-5-fluorophenyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxamide
CID 163487997
N-[4-[(2S)-1-acetyl-4-[(2,4-difluorophenoxy)methyl]-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide
CID 166697210
N-(2-methoxybenzyl)-2-{4-methyl[(4-methylphenyl)sulfonyl]anilino}acetamide
CID 1070186
4-fluoro-N-[2-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide
CID 42869258
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 43894394
4-Methyl-N-[5-methyl-2-(2-oxo-3-{[3-(trifluoromethoxy)phenyl]methyl}-1,3-diazinan-1-YL)phenyl]benzene-1-sulfonamide
CID 46070965
2-(9-fluoro-5,5-dioxido-6H-dibenzo[c,e][1,2]thiazin-6-yl)-N-(2-methoxybenzyl)acetamide
CID 50746363

Frequently Asked Questions

What is the IUPAC name of (3S)-4-acetyl-N-[(2-methoxyphenyl)methyl]-3-methyl-7-(4-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxamide?
The IUPAC name of (3S)-4-acetyl-N-[(2-methoxyphenyl)methyl]-3-methyl-7-(4-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxamide (CID 146226508) is (3S)-4-acetyl-N-[(2-methoxyphenyl)methyl]-3-methyl-7-(4-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxamide.
What is the SMILES notation for (3S)-4-acetyl-N-[(2-methoxyphenyl)methyl]-3-methyl-7-(4-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxamide?
The canonical SMILES for (3S)-4-acetyl-N-[(2-methoxyphenyl)methyl]-3-methyl-7-(4-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxamide is COc1ccccc1CNC(=O)N1C[C@H](C)N(C(C)=O)c2ccc(-c3ccc(S(N)(=O)=O)cc3)cc21.
What is the InChIKey of (3S)-4-acetyl-N-[(2-methoxyphenyl)methyl]-3-methyl-7-(4-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxamide?
The InChIKey is IQBMYMKZSWQMNI-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H28N4O5S/c1-17-16-29(26(32)28-15-21-6-4-5-7-25(21)35-3)24-14-20(10-13-23(24)30(17)18(2)31)19-8-11-22(12-9-19)36(27,33)34/h4-14,17H,15-16H2,1-3H3,(H,28,32)(H2,27,33,34)/t17-/m0/s1.
What are the key properties of (3S)-4-acetyl-N-[(2-methoxyphenyl)methyl]-3-methyl-7-(4-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxamide?
(3S)-4-acetyl-N-[(2-methoxyphenyl)methyl]-3-methyl-7-(4-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxamide has a molecular weight of 508.60 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-acetyl-N-[(2-methoxyphenyl)methyl]-3-methyl-7-(4-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxamide is sourced from PubChem (CID 146226508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).