N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]propane-1-sulfonamide

C21H26N4O4S — CID 24992465

IUPACN-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1nc2ccccc2nc1Nc1cc(OC)ccc1CCCO
InChIInChI=1S/C21H26N4O4S/c1-3-13-30(27,28)25-21-20(22-17-8-4-5-9-18(17)23-21)24-19-14-16(29-2)11-10-15(19)7-6-12-26/h4-5,8-11,14,26H,3,6-7,12-13H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyQBFLGUUZTYWYOK-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.46
Rot. Bonds10

About N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]propane-1-sulfonamide

N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]propane-1-sulfonamide (PubChem CID 24992465) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]propane-1-sulfonamide
PubChem CID24992465
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC NameN-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1nc2ccccc2nc1Nc1cc(OC)ccc1CCCO
InChIInChI=1S/C21H26N4O4S/c1-3-13-30(27,28)25-21-20(22-17-8-4-5-9-18(17)23-21)24-19-14-16(29-2)11-10-15(19)7-6-12-26/h4-5,8-11,14,26H,3,6-7,12-13H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyQBFLGUUZTYWYOK-UHFFFAOYSA-N
XLogP3.46
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]propane-1-sulfonamide?
The IUPAC name of N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]propane-1-sulfonamide (CID 24992465) is N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1nc2ccccc2nc1Nc1cc(OC)ccc1CCCO.
What is the InChIKey of N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]propane-1-sulfonamide?
The InChIKey is QBFLGUUZTYWYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-3-13-30(27,28)25-21-20(22-17-8-4-5-9-18(17)23-21)24-19-14-16(29-2)11-10-15(19)7-6-12-26/h4-5,8-11,14,26H,3,6-7,12-13H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]propane-1-sulfonamide?
N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]propane-1-sulfonamide has a molecular weight of 430.53 g/mol, XLogP of 3.46, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]propane-1-sulfonamide is sourced from PubChem (CID 24992465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).