(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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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).