7-chloro-2-[4-(sulfonylmethyl)phenyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione

C18H10ClN3O5S — CID 23215624

IUPAC7-chloro-2-[4-(sulfonylmethyl)phenyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
SMILESO=c1[nH]n(-c2ccc(C=S(=O)=O)cc2)c(=O)c2c(=O)c3ccc(Cl)cc3[nH]c12
InChIInChI=1S/C18H10ClN3O5S/c19-10-3-6-12-13(7-10)20-15-14(16(12)23)18(25)22(21-17(15)24)11-4-1-9(2-5-11)8-28(26)27/h1-8H,(H,20,23)(H,21,24)
InChIKeyZITMRDHUZCFXTI-UHFFFAOYSA-N
MW415.81 g/mol
LogP1.20
Rot. Bonds2

About 7-chloro-2-[4-(sulfonylmethyl)phenyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione

7-chloro-2-[4-(sulfonylmethyl)phenyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione (PubChem CID 23215624) has the molecular formula C18H10ClN3O5S and a molecular weight of 415.81 g/mol. Its IUPAC name is 7-chloro-2-[4-(sulfonylmethyl)phenyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione.

Molecular Properties

Compound Name7-chloro-2-[4-(sulfonylmethyl)phenyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
PubChem CID23215624
Molecular FormulaC18H10ClN3O5S
Molecular Weight415.81 g/mol
Exact Mass415.00
IUPAC Name7-chloro-2-[4-(sulfonylmethyl)phenyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
SMILESO=c1[nH]n(-c2ccc(C=S(=O)=O)cc2)c(=O)c2c(=O)c3ccc(Cl)cc3[nH]c12
InChIInChI=1S/C18H10ClN3O5S/c19-10-3-6-12-13(7-10)20-15-14(16(12)23)18(25)22(21-17(15)24)11-4-1-9(2-5-11)8-28(26)27/h1-8H,(H,20,23)(H,21,24)
InChIKeyZITMRDHUZCFXTI-UHFFFAOYSA-N
XLogP1.20
TPSA121.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.81
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-[4-(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)phenyl] methanethioate
CID 23215621
7-chloro-3-(3-methoxyphenyl)-2,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
CID 22006225
7-chloro-2-[3-(2-chlorophenyl)prop-2-ynyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
CID 10295135
7-chloro-2-[2-(2-chloro-3-pyridinyl)ethyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
CID 91097737
7-chloro-2-[2-(4-methoxyanilino)ethyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
CID 22006279
1-[4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]-3-phenylurea
CID 10117127
7-chloro-2-(4,5,6,7-tetrahydro-1H-inden-4-yl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
CID 20745739
methyl 4-[1-(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)ethyl]benzoate
CID 10180799
3-chloro-5,7-dihydroindolo[2,3-c]quinolin-6-one
CID 71560083
6-chloro-1-phenyl-2H-indazol-3-one
CID 16638458
1,6-dichloro-4-nitro-10H-acridin-9-one
CID 154120208
2-bromo-3,7-dichloro-1H-quinolin-4-one
CID 174901251

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[4-(sulfonylmethyl)phenyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione?
The IUPAC name of 7-chloro-2-[4-(sulfonylmethyl)phenyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione (CID 23215624) is 7-chloro-2-[4-(sulfonylmethyl)phenyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione.
What is the SMILES notation for 7-chloro-2-[4-(sulfonylmethyl)phenyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione?
The canonical SMILES for 7-chloro-2-[4-(sulfonylmethyl)phenyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione is O=c1[nH]n(-c2ccc(C=S(=O)=O)cc2)c(=O)c2c(=O)c3ccc(Cl)cc3[nH]c12.
What is the InChIKey of 7-chloro-2-[4-(sulfonylmethyl)phenyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione?
The InChIKey is ZITMRDHUZCFXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClN3O5S/c19-10-3-6-12-13(7-10)20-15-14(16(12)23)18(25)22(21-17(15)24)11-4-1-9(2-5-11)8-28(26)27/h1-8H,(H,20,23)(H,21,24).
What are the key properties of 7-chloro-2-[4-(sulfonylmethyl)phenyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione?
7-chloro-2-[4-(sulfonylmethyl)phenyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione has a molecular weight of 415.81 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[4-(sulfonylmethyl)phenyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione is sourced from PubChem (CID 23215624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).