N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide

C17H18FN5O4S — CID 121398123

IUPACN-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide
SMILESCn1cc(Cn2c(=O)[nH]c3ccc(S(=O)(=O)NC4(CF)CC4)cc3c2=O)cn1
InChIInChI=1S/C17H18FN5O4S/c1-22-8-11(7-19-22)9-23-15(24)13-6-12(2-3-14(13)20-16(23)25)28(26,27)21-17(10-18)4-5-17/h2-3,6-8,21H,4-5,9-10H2,1H3,(H,20,25)
InChIKeyVMIJCNJIXBECFO-UHFFFAOYSA-N
MW407.43 g/mol
LogP0.25
Rot. Bonds6

About N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide

N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide (PubChem CID 121398123) has the molecular formula C17H18FN5O4S and a molecular weight of 407.43 g/mol. Its IUPAC name is N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide.

Molecular Properties

Compound NameN-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide
PubChem CID121398123
Molecular FormulaC17H18FN5O4S
Molecular Weight407.43 g/mol
Exact Mass407.11
IUPAC NameN-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide
SMILESCn1cc(Cn2c(=O)[nH]c3ccc(S(=O)(=O)NC4(CF)CC4)cc3c2=O)cn1
InChIInChI=1S/C17H18FN5O4S/c1-22-8-11(7-19-22)9-23-15(24)13-6-12(2-3-14(13)20-16(23)25)28(26,27)21-17(10-18)4-5-17/h2-3,6-8,21H,4-5,9-10H2,1H3,(H,20,25)
InChIKeyVMIJCNJIXBECFO-UHFFFAOYSA-N
XLogP0.25
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide?
The IUPAC name of N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide (CID 121398123) is N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide.
What is the SMILES notation for N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide?
The canonical SMILES for N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide is Cn1cc(Cn2c(=O)[nH]c3ccc(S(=O)(=O)NC4(CF)CC4)cc3c2=O)cn1.
What is the InChIKey of N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide?
The InChIKey is VMIJCNJIXBECFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O4S/c1-22-8-11(7-19-22)9-23-15(24)13-6-12(2-3-14(13)20-16(23)25)28(26,27)21-17(10-18)4-5-17/h2-3,6-8,21H,4-5,9-10H2,1H3,(H,20,25).
What are the key properties of N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide?
N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide has a molecular weight of 407.43 g/mol, XLogP of 0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide is sourced from PubChem (CID 121398123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).