N-[5-(2,4-dioxopyrimidin-1-yl)-3-[6-(hydroxyamino)naphthalen-2-yl]-2-methoxyphenyl]methanesulfinamide

C22H20N4O5S — CID 143780822

IUPACN-[5-(2,4-dioxopyrimidin-1-yl)-3-[6-(hydroxyamino)naphthalen-2-yl]-2-methoxyphenyl]methanesulfinamide
SMILESCOc1c(NS(C)=O)cc(-n2ccc(=O)[nH]c2=O)cc1-c1ccc2cc(NO)ccc2c1
InChIInChI=1S/C22H20N4O5S/c1-31-21-18(15-4-3-14-10-16(24-29)6-5-13(14)9-15)11-17(12-19(21)25-32(2)30)26-8-7-20(27)23-22(26)28/h3-12,24-25,29H,1-2H3,(H,23,27,28)
InChIKeyQORAGTIQJSWSAO-UHFFFAOYSA-N
MW452.49 g/mol
LogP2.86
Rot. Bonds6

About N-[5-(2,4-dioxopyrimidin-1-yl)-3-[6-(hydroxyamino)naphthalen-2-yl]-2-methoxyphenyl]methanesulfinamide

N-[5-(2,4-dioxopyrimidin-1-yl)-3-[6-(hydroxyamino)naphthalen-2-yl]-2-methoxyphenyl]methanesulfinamide (PubChem CID 143780822) has the molecular formula C22H20N4O5S and a molecular weight of 452.49 g/mol. Its IUPAC name is N-[5-(2,4-dioxopyrimidin-1-yl)-3-[6-(hydroxyamino)naphthalen-2-yl]-2-methoxyphenyl]methanesulfinamide.

Molecular Properties

Compound NameN-[5-(2,4-dioxopyrimidin-1-yl)-3-[6-(hydroxyamino)naphthalen-2-yl]-2-methoxyphenyl]methanesulfinamide
PubChem CID143780822
Molecular FormulaC22H20N4O5S
Molecular Weight452.49 g/mol
Exact Mass452.12
IUPAC NameN-[5-(2,4-dioxopyrimidin-1-yl)-3-[6-(hydroxyamino)naphthalen-2-yl]-2-methoxyphenyl]methanesulfinamide
SMILESCOc1c(NS(C)=O)cc(-n2ccc(=O)[nH]c2=O)cc1-c1ccc2cc(NO)ccc2c1
InChIInChI=1S/C22H20N4O5S/c1-31-21-18(15-4-3-14-10-16(24-29)6-5-13(14)9-15)11-17(12-19(21)25-32(2)30)26-8-7-20(27)23-22(26)28/h3-12,24-25,29H,1-2H3,(H,23,27,28)
InChIKeyQORAGTIQJSWSAO-UHFFFAOYSA-N
XLogP2.86
TPSA125.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[5-(2,4-dioxopyrimidin-1-yl)-3-[6-(hydroxyamino)naphthalen-2-yl]-2-methoxyphenyl]methanesulfinamide with MolForge

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Related Compounds

N-[6-[3-tert-butyl-2-chloro-5-(2,4-dioxopyrimidin-1-yl)phenyl]naphthalen-2-yl]methanesulfinamide
CID 143780753
N-[6-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-phenylphenyl]naphthalen-2-yl]methanesulfonamide
CID 25234131
N-[6-[3-bromo-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide
CID 25235035
(2S)-3-[[6-[5-(2,4-dioxopyrimidin-1-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]naphthalen-2-yl]amino]-2-methylpropanal
CID 88900781
1-[3-tert-butyl-5-(6-hydroxysulfanyloxynaphthalen-2-yl)-4-methoxyphenyl]pyrimidine-2,4-dione
CID 122494824
sodium [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-methylsulfonylazanide
CID 86291590
(2S,3S,4S,5R,6R)-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 156613866
1-(3-tert-butyl-4-methoxy-5-quinolin-6-ylphenyl)pyrimidine-2,4-dione
CID 141375280
N-[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-N-(2-hydroxypropyl)methanesulfonamide
CID 57449645
potassium;N-[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide;[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl] methanesulfonate;methanesulfonamide;oxido-oxidooxy-oxophosphanium;potassiopotassium
CID 159122144
[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl] 1,1,2,2,2-pentafluoroethanesulfonate;1-[3-tert-butyl-5-(6-hydroxynaphthalen-2-yl)-4-methoxyphenyl]pyrimidine-2,4-dione;1,1,2,2,2-pentafluoroethanesulfonyl fluoride
CID 157441037
1-[3-tert-butyl-4-methoxy-5-(1-oxo-2,3-dihydroinden-5-yl)phenyl]pyrimidine-2,4-dione
CID 25234611

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,4-dioxopyrimidin-1-yl)-3-[6-(hydroxyamino)naphthalen-2-yl]-2-methoxyphenyl]methanesulfinamide?
The IUPAC name of N-[5-(2,4-dioxopyrimidin-1-yl)-3-[6-(hydroxyamino)naphthalen-2-yl]-2-methoxyphenyl]methanesulfinamide (CID 143780822) is N-[5-(2,4-dioxopyrimidin-1-yl)-3-[6-(hydroxyamino)naphthalen-2-yl]-2-methoxyphenyl]methanesulfinamide.
What is the SMILES notation for N-[5-(2,4-dioxopyrimidin-1-yl)-3-[6-(hydroxyamino)naphthalen-2-yl]-2-methoxyphenyl]methanesulfinamide?
The canonical SMILES for N-[5-(2,4-dioxopyrimidin-1-yl)-3-[6-(hydroxyamino)naphthalen-2-yl]-2-methoxyphenyl]methanesulfinamide is COc1c(NS(C)=O)cc(-n2ccc(=O)[nH]c2=O)cc1-c1ccc2cc(NO)ccc2c1.
What is the InChIKey of N-[5-(2,4-dioxopyrimidin-1-yl)-3-[6-(hydroxyamino)naphthalen-2-yl]-2-methoxyphenyl]methanesulfinamide?
The InChIKey is QORAGTIQJSWSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5S/c1-31-21-18(15-4-3-14-10-16(24-29)6-5-13(14)9-15)11-17(12-19(21)25-32(2)30)26-8-7-20(27)23-22(26)28/h3-12,24-25,29H,1-2H3,(H,23,27,28).
What are the key properties of N-[5-(2,4-dioxopyrimidin-1-yl)-3-[6-(hydroxyamino)naphthalen-2-yl]-2-methoxyphenyl]methanesulfinamide?
N-[5-(2,4-dioxopyrimidin-1-yl)-3-[6-(hydroxyamino)naphthalen-2-yl]-2-methoxyphenyl]methanesulfinamide has a molecular weight of 452.49 g/mol, XLogP of 2.86, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,4-dioxopyrimidin-1-yl)-3-[6-(hydroxyamino)naphthalen-2-yl]-2-methoxyphenyl]methanesulfinamide is sourced from PubChem (CID 143780822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).