N-[3-(7-chloro-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenyl]methanesulfonamide

C18H13ClN4O4S — CID 71819145

IUPACN-[3-(7-chloro-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-n2c3nc(=O)[nH]c(=O)c-3cc3cc(Cl)ccc32)c1
InChIInChI=1S/C18H13ClN4O4S/c1-28(26,27)22-12-3-2-4-13(9-12)23-15-6-5-11(19)7-10(15)8-14-16(23)20-18(25)21-17(14)24/h2-9,22H,1H3,(H,21,24,25)
InChIKeyFTLUHHGOIQDJRK-UHFFFAOYSA-N
MW416.85 g/mol
LogP2.20
Rot. Bonds3

About N-[3-(7-chloro-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenyl]methanesulfonamide

N-[3-(7-chloro-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenyl]methanesulfonamide (PubChem CID 71819145) has the molecular formula C18H13ClN4O4S and a molecular weight of 416.85 g/mol. Its IUPAC name is N-[3-(7-chloro-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(7-chloro-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenyl]methanesulfonamide
PubChem CID71819145
Molecular FormulaC18H13ClN4O4S
Molecular Weight416.85 g/mol
Exact Mass416.03
IUPAC NameN-[3-(7-chloro-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-n2c3nc(=O)[nH]c(=O)c-3cc3cc(Cl)ccc32)c1
InChIInChI=1S/C18H13ClN4O4S/c1-28(26,27)22-12-3-2-4-13(9-12)23-15-6-5-11(19)7-10(15)8-14-16(23)20-18(25)21-17(14)24/h2-9,22H,1H3,(H,21,24,25)
InChIKeyFTLUHHGOIQDJRK-UHFFFAOYSA-N
XLogP2.20
TPSA113.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.85
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(7-chloro-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[3-(7-chloro-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenyl]methanesulfonamide (CID 71819145) is N-[3-(7-chloro-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-(7-chloro-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[3-(7-chloro-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-n2c3nc(=O)[nH]c(=O)c-3cc3cc(Cl)ccc32)c1.
What is the InChIKey of N-[3-(7-chloro-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenyl]methanesulfonamide?
The InChIKey is FTLUHHGOIQDJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O4S/c1-28(26,27)22-12-3-2-4-13(9-12)23-15-6-5-11(19)7-10(15)8-14-16(23)20-18(25)21-17(14)24/h2-9,22H,1H3,(H,21,24,25).
What are the key properties of N-[3-(7-chloro-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenyl]methanesulfonamide?
N-[3-(7-chloro-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenyl]methanesulfonamide has a molecular weight of 416.85 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-chloro-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 71819145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).