CID 68699737

C22H21KN5O4S — CID 68699737

IUPAC—
SMILESCOc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccnc2)c1.[K]
InChIInChI=1S/C22H21N5O4S.K/c1-31-16-9-8-15(10-12-28)20(13-16)26-21-22(25-19-7-3-2-6-18(19)24-21)27-32(29,30)17-5-4-11-23-14-17;/h2-9,11,13-14,28H,10,12H2,1H3,(H,24,26)(H,25,27);
InChIKeyKLPPMNXLSFHSMT-UHFFFAOYSA-N
MW490.61 g/mol
LogP2.73
Rot. Bonds8

About CID 68699737

CID 68699737 (PubChem CID 68699737) has the molecular formula C22H21KN5O4S and a molecular weight of 490.61 g/mol.

Molecular Properties

Compound NameCID 68699737
PubChem CID68699737
Molecular FormulaC22H21KN5O4S
Molecular Weight490.61 g/mol
Exact Mass490.10
IUPAC Name—
SMILESCOc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccnc2)c1.[K]
InChIInChI=1S/C22H21N5O4S.K/c1-31-16-9-8-15(10-12-28)20(13-16)26-21-22(25-19-7-3-2-6-18(19)24-21)27-32(29,30)17-5-4-11-23-14-17;/h2-9,11,13-14,28H,10,12H2,1H3,(H,24,26)(H,25,27);
InChIKeyKLPPMNXLSFHSMT-UHFFFAOYSA-N
XLogP2.73
TPSA126.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[5-methoxy-2-[(1-methylpiperidin-4-yl)methyl]anilino]quinoxalin-2-yl]pyridine-3-sulfonamide
CID 24993117
1-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]propane-1-sulfonamide
CID 24992801
(2E)-N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyliminopenta-2,4-diene-2-sulfonamide
CID 163974077
N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyl-2-(methylsulfanylmethyl)imidazole-4-sulfonamide
CID 143739522
2-[(dimethylamino)methyl]-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 59353081
4-hydroxy-2-[[3-(pyridin-3-ylsulfonylamino)quinoxalin-2-yl]amino]benzoic acid
CID 139457094
N-[3-[5-methoxy-2-(2-methylsulfanylethyl)anilino]quinoxalin-2-yl]ethanesulfonamide
CID 143739508
N-[3-(2-ethylanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide
CID 1392214
CID 68700429
CID 68700429
N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-pyridin-3-ylacetamide
CID 59249030
2-(hydroxymethyl)-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide;tetrabutylazanium
CID 68701810
N-[3-[2-[(2R)-2,3-dihydroxypropyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 68701562

Frequently Asked Questions

What is the IUPAC name of CID 68699737?
The IUPAC name of CID 68699737 (CID 68699737) is not available.
What is the SMILES notation for CID 68699737?
The canonical SMILES for CID 68699737 is COc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccnc2)c1.[K].
What is the InChIKey of CID 68699737?
The InChIKey is KLPPMNXLSFHSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S.K/c1-31-16-9-8-15(10-12-28)20(13-16)26-21-22(25-19-7-3-2-6-18(19)24-21)27-32(29,30)17-5-4-11-23-14-17;/h2-9,11,13-14,28H,10,12H2,1H3,(H,24,26)(H,25,27);.
What are the key properties of CID 68699737?
CID 68699737 has a molecular weight of 490.61 g/mol, XLogP of 2.73, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68699737 is sourced from PubChem (CID 68699737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).