N-[3-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenyl]methanesulfonamide

C19H13N5O4S — CID 71819143

IUPACN-[3-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-n2c3nc(=O)[nH]c(=O)c-3cc3ccc(C#N)cc32)c1
InChIInChI=1S/C19H13N5O4S/c1-29(27,28)23-13-3-2-4-14(9-13)24-16-7-11(10-20)5-6-12(16)8-15-17(24)21-19(26)22-18(15)25/h2-9,23H,1H3,(H,22,25,26)
InChIKeyIOJIGEMYRWLEQO-UHFFFAOYSA-N
MW407.41 g/mol
LogP1.42
Rot. Bonds3

About N-[3-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenyl]methanesulfonamide

N-[3-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenyl]methanesulfonamide (PubChem CID 71819143) has the molecular formula C19H13N5O4S and a molecular weight of 407.41 g/mol. Its IUPAC name is N-[3-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenyl]methanesulfonamide
PubChem CID71819143
Molecular FormulaC19H13N5O4S
Molecular Weight407.41 g/mol
Exact Mass407.07
IUPAC NameN-[3-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-n2c3nc(=O)[nH]c(=O)c-3cc3ccc(C#N)cc32)c1
InChIInChI=1S/C19H13N5O4S/c1-29(27,28)23-13-3-2-4-14(9-13)24-16-7-11(10-20)5-6-12(16)8-15-17(24)21-19(26)22-18(15)25/h2-9,23H,1H3,(H,22,25,26)
InChIKeyIOJIGEMYRWLEQO-UHFFFAOYSA-N
XLogP1.42
TPSA137.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[3-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenyl]methanesulfonamide (CID 71819143) is N-[3-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[3-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-n2c3nc(=O)[nH]c(=O)c-3cc3ccc(C#N)cc32)c1.
What is the InChIKey of N-[3-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenyl]methanesulfonamide?
The InChIKey is IOJIGEMYRWLEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O4S/c1-29(27,28)23-13-3-2-4-14(9-13)24-16-7-11(10-20)5-6-12(16)8-15-17(24)21-19(26)22-18(15)25/h2-9,23H,1H3,(H,22,25,26).
What are the key properties of N-[3-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenyl]methanesulfonamide?
N-[3-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenyl]methanesulfonamide has a molecular weight of 407.41 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(8-cyano-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 71819143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).