N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-4-(3-hydroxypropyl)benzenesulfonamide

C26H28N4O5S — CID 24995630

IUPACN-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-4-(3-hydroxypropyl)benzenesulfonamide
SMILESCOc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(CCCO)cc2)c1
InChIInChI=1S/C26H28N4O5S/c1-35-20-11-10-19(14-16-32)24(17-20)29-25-26(28-23-7-3-2-6-22(23)27-25)30-36(33,34)21-12-8-18(9-13-21)5-4-15-31/h2-3,6-13,17,31-32H,4-5,14-16H2,1H3,(H,27,29)(H,28,30)
InChIKeyCEGMBUZNRXSXKF-UHFFFAOYSA-N
MW508.60 g/mol
LogP3.64
Rot. Bonds11

About N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-4-(3-hydroxypropyl)benzenesulfonamide

N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-4-(3-hydroxypropyl)benzenesulfonamide (PubChem CID 24995630) has the molecular formula C26H28N4O5S and a molecular weight of 508.60 g/mol. Its IUPAC name is N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-4-(3-hydroxypropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-4-(3-hydroxypropyl)benzenesulfonamide
PubChem CID24995630
Molecular FormulaC26H28N4O5S
Molecular Weight508.60 g/mol
Exact Mass508.18
IUPAC NameN-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-4-(3-hydroxypropyl)benzenesulfonamide
SMILESCOc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(CCCO)cc2)c1
InChIInChI=1S/C26H28N4O5S/c1-35-20-11-10-19(14-16-32)24(17-20)29-25-26(28-23-7-3-2-6-22(23)27-25)30-36(33,34)21-12-8-18(9-13-21)5-4-15-31/h2-3,6-13,17,31-32H,4-5,14-16H2,1H3,(H,27,29)(H,28,30)
InChIKeyCEGMBUZNRXSXKF-UHFFFAOYSA-N
XLogP3.64
TPSA133.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-4-(3-hydroxypropyl)benzenesulfonamide?
The IUPAC name of N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-4-(3-hydroxypropyl)benzenesulfonamide (CID 24995630) is N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-4-(3-hydroxypropyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-4-(3-hydroxypropyl)benzenesulfonamide?
The canonical SMILES for N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-4-(3-hydroxypropyl)benzenesulfonamide is COc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(CCCO)cc2)c1.
What is the InChIKey of N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-4-(3-hydroxypropyl)benzenesulfonamide?
The InChIKey is CEGMBUZNRXSXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5S/c1-35-20-11-10-19(14-16-32)24(17-20)29-25-26(28-23-7-3-2-6-22(23)27-25)30-36(33,34)21-12-8-18(9-13-21)5-4-15-31/h2-3,6-13,17,31-32H,4-5,14-16H2,1H3,(H,27,29)(H,28,30).
What are the key properties of N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-4-(3-hydroxypropyl)benzenesulfonamide?
N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-4-(3-hydroxypropyl)benzenesulfonamide has a molecular weight of 508.60 g/mol, XLogP of 3.64, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-4-(3-hydroxypropyl)benzenesulfonamide is sourced from PubChem (CID 24995630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).