N-[6-[2-(2-methoxyethyl)pyrazol-3-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide

C16H16F3N5O5S — CID 45381815

IUPACN-[6-[2-(2-methoxyethyl)pyrazol-3-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCOCCn1nccc1-c1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F
InChIInChI=1S/C16H16F3N5O5S/c1-29-6-5-23-13(3-4-20-23)9-7-10-12(8-11(9)16(17,18)19)21-15(26)24(14(10)25)22-30(2,27)28/h3-4,7-8,22H,5-6H2,1-2H3,(H,21,26)
InChIKeyAZAOVWWNNFAHAG-UHFFFAOYSA-N
MW447.40 g/mol
LogP0.72
Rot. Bonds6

About N-[6-[2-(2-methoxyethyl)pyrazol-3-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide

N-[6-[2-(2-methoxyethyl)pyrazol-3-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (PubChem CID 45381815) has the molecular formula C16H16F3N5O5S and a molecular weight of 447.40 g/mol. Its IUPAC name is N-[6-[2-(2-methoxyethyl)pyrazol-3-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[2-(2-methoxyethyl)pyrazol-3-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
PubChem CID45381815
Molecular FormulaC16H16F3N5O5S
Molecular Weight447.40 g/mol
Exact Mass447.08
IUPAC NameN-[6-[2-(2-methoxyethyl)pyrazol-3-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCOCCn1nccc1-c1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F
InChIInChI=1S/C16H16F3N5O5S/c1-29-6-5-23-13(3-4-20-23)9-7-10-12(8-11(9)16(17,18)19)21-15(26)24(14(10)25)22-30(2,27)28/h3-4,7-8,22H,5-6H2,1-2H3,(H,21,26)
InChIKeyAZAOVWWNNFAHAG-UHFFFAOYSA-N
XLogP0.72
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(2-methoxyethyl)pyrazol-3-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The IUPAC name of N-[6-[2-(2-methoxyethyl)pyrazol-3-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (CID 45381815) is N-[6-[2-(2-methoxyethyl)pyrazol-3-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[6-[2-(2-methoxyethyl)pyrazol-3-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The canonical SMILES for N-[6-[2-(2-methoxyethyl)pyrazol-3-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide is COCCn1nccc1-c1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F.
What is the InChIKey of N-[6-[2-(2-methoxyethyl)pyrazol-3-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The InChIKey is AZAOVWWNNFAHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O5S/c1-29-6-5-23-13(3-4-20-23)9-7-10-12(8-11(9)16(17,18)19)21-15(26)24(14(10)25)22-30(2,27)28/h3-4,7-8,22H,5-6H2,1-2H3,(H,21,26).
What are the key properties of N-[6-[2-(2-methoxyethyl)pyrazol-3-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
N-[6-[2-(2-methoxyethyl)pyrazol-3-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide has a molecular weight of 447.40 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(2-methoxyethyl)pyrazol-3-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide is sourced from PubChem (CID 45381815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).