N-[7-(difluoromethyl)-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide

C14H13F2N5O4S — CID 45381906

IUPACN-[7-(difluoromethyl)-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide
SMILESCn1nccc1-c1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1C(F)F
InChIInChI=1S/C14H13F2N5O4S/c1-20-11(3-4-17-20)7-5-9-10(6-8(7)12(15)16)18-14(23)21(13(9)22)19-26(2,24)25/h3-6,12,19H,1-2H3,(H,18,23)
InChIKeyYMFABCOTRXIHFU-UHFFFAOYSA-N
MW385.35 g/mol
LogP0.53
Rot. Bonds4

About N-[7-(difluoromethyl)-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide

N-[7-(difluoromethyl)-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide (PubChem CID 45381906) has the molecular formula C14H13F2N5O4S and a molecular weight of 385.35 g/mol. Its IUPAC name is N-[7-(difluoromethyl)-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[7-(difluoromethyl)-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide
PubChem CID45381906
Molecular FormulaC14H13F2N5O4S
Molecular Weight385.35 g/mol
Exact Mass385.07
IUPAC NameN-[7-(difluoromethyl)-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide
SMILESCn1nccc1-c1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1C(F)F
InChIInChI=1S/C14H13F2N5O4S/c1-20-11(3-4-17-20)7-5-9-10(6-8(7)12(15)16)18-14(23)21(13(9)22)19-26(2,24)25/h3-6,12,19H,1-2H3,(H,18,23)
InChIKeyYMFABCOTRXIHFU-UHFFFAOYSA-N
XLogP0.53
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Selurampanel
CID 45381907
N-acetyl-N-[7-isopropyl-6-(2-methyl-2H-pyrazol-3-yl)-2,4-dioxo-1,4-dihydro-2H-quinazolin-3-yl]-methanesulfonamide
CID 54576050
n-(2,4-Dioxo-6-pyridazin-3-yl-7-trifluoromethyl-1,4-dihydro-2h-quinazolin-3-yl)-methanesulfonamide
CID 11964600
N-[6-(2-methyl-2H-pyrazol-3-yl)-2,4-dioxo-7-trifluoromethyl-1,4-dihydro-2H-quinazolin-3-yl]-methanesulfonamide
CID 11965461
n-[6-(1-Methyl-1h-[1,2,3]triazol-4-yl)-2,4-dioxo-7-trifluoromethyl-1,4-dihydro-2h-quinazolin-3-yl]-methanesulfonamide
CID 11965536
n-[6-(2,5-Dimethyl-2h-pyrazol-3-yl)-2,4-dioxo-7-trifluoromethyl-1,4-dihydro-2h-quinazolin-3-yl]-methanesulfonamide
CID 11965538
n-[6-(1-Methyl-1h-pyrazol-4-yl)-2,4-dioxo-7-trifluoromethyl-1,4-dihydro-2h-quinazolin-3-yl]-methanesulfonamide
CID 11965542
N-[6-(1-methyl-1H-pyrrol-2-yl)-2,4-dioxo-7-trifluoromethly-1,4-dihydro-2H-quinazolin-3-yl]-methanesulfonamide
CID 11965613
N-[6-(2-methyl-pyrrol-1-ylmethyl)-2,4-dioxo-7-trifluoromethyl-1,4-dihydro-2H-quinazolin-3-yl]-methanesulfonamide
CID 11965698
n-(2,4-Dioxo-6-pyridazin-4-yl-7-trifluoromethyl-1,4-dihydro-2h-quinazolin-3-yl)-methanesulfonamide
CID 11965781
n-(2,4-Dioxo-6-pyrazin-2-yl-7-trifluoromethyl-1,4-dihydro-2h-quinazolin-3-yl)-methanesulfonamide
CID 11965783
N-[6-(2-Hydroxy-2H-pyrazol-3-yl)-2,4-dioxo-7-trifluoromethyl-1,4-dihydro-2H-quinazolin-3-yl]-methanesulfonamide
CID 45381813

Frequently Asked Questions

What is the IUPAC name of N-[7-(difluoromethyl)-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide?
The IUPAC name of N-[7-(difluoromethyl)-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide (CID 45381906) is N-[7-(difluoromethyl)-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[7-(difluoromethyl)-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide?
The canonical SMILES for N-[7-(difluoromethyl)-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide is Cn1nccc1-c1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1C(F)F.
What is the InChIKey of N-[7-(difluoromethyl)-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide?
The InChIKey is YMFABCOTRXIHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N5O4S/c1-20-11(3-4-17-20)7-5-9-10(6-8(7)12(15)16)18-14(23)21(13(9)22)19-26(2,24)25/h3-6,12,19H,1-2H3,(H,18,23).
What are the key properties of N-[7-(difluoromethyl)-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide?
N-[7-(difluoromethyl)-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide has a molecular weight of 385.35 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(difluoromethyl)-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide is sourced from PubChem (CID 45381906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).