N-methyl-3-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]benzenesulfonamide

C19H16N6O3S — CID 58094203

IUPACN-methyl-3-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2nc(-c3cncnc3)cc3cc[nH]c(=O)c23)c1
InChIInChI=1S/C19H16N6O3S/c1-20-29(27,28)15-4-2-3-14(8-15)24-18-17-12(5-6-23-19(17)26)7-16(25-18)13-9-21-11-22-10-13/h2-11,20H,1H3,(H,23,26)(H,24,25)
InChIKeyTZUJCXOUGWFVGA-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.03
Rot. Bonds5

About N-methyl-3-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]benzenesulfonamide

N-methyl-3-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]benzenesulfonamide (PubChem CID 58094203) has the molecular formula C19H16N6O3S and a molecular weight of 408.44 g/mol. Its IUPAC name is N-methyl-3-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]benzenesulfonamide
PubChem CID58094203
Molecular FormulaC19H16N6O3S
Molecular Weight408.44 g/mol
Exact Mass408.10
IUPAC NameN-methyl-3-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2nc(-c3cncnc3)cc3cc[nH]c(=O)c23)c1
InChIInChI=1S/C19H16N6O3S/c1-20-29(27,28)15-4-2-3-14(8-15)24-18-17-12(5-6-23-19(17)26)7-16(25-18)13-9-21-11-22-10-13/h2-11,20H,1H3,(H,23,26)(H,24,25)
InChIKeyTZUJCXOUGWFVGA-UHFFFAOYSA-N
XLogP2.03
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]benzenesulfonamide?
The IUPAC name of N-methyl-3-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]benzenesulfonamide (CID 58094203) is N-methyl-3-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]benzenesulfonamide?
The canonical SMILES for N-methyl-3-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]benzenesulfonamide is CNS(=O)(=O)c1cccc(Nc2nc(-c3cncnc3)cc3cc[nH]c(=O)c23)c1.
What is the InChIKey of N-methyl-3-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]benzenesulfonamide?
The InChIKey is TZUJCXOUGWFVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O3S/c1-20-29(27,28)15-4-2-3-14(8-15)24-18-17-12(5-6-23-19(17)26)7-16(25-18)13-9-21-11-22-10-13/h2-11,20H,1H3,(H,23,26)(H,24,25).
What are the key properties of N-methyl-3-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]benzenesulfonamide?
N-methyl-3-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]benzenesulfonamide has a molecular weight of 408.44 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[(8-oxo-3-pyrimidin-5-yl-7H-2,7-naphthyridin-1-yl)amino]benzenesulfonamide is sourced from PubChem (CID 58094203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).