1-[(3-fluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide

C20H20FN3O4S — CID 134169682

IUPAC1-[(3-fluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
SMILESCn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C20H20FN3O4S/c1-20(8-9-20)22-29(27,28)15-6-7-17-16(11-15)18(25)23(2)19(26)24(17)12-13-4-3-5-14(21)10-13/h3-7,10-11,22H,8-9,12H2,1-2H3
InChIKeyVRUVOZLLXDYDSY-UHFFFAOYSA-N
MW417.46 g/mol
LogP1.72
Rot. Bonds5

About 1-[(3-fluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide

1-[(3-fluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide (PubChem CID 134169682) has the molecular formula C20H20FN3O4S and a molecular weight of 417.46 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
PubChem CID134169682
Molecular FormulaC20H20FN3O4S
Molecular Weight417.46 g/mol
Exact Mass417.12
IUPAC Name1-[(3-fluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
SMILESCn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C20H20FN3O4S/c1-20(8-9-20)22-29(27,28)15-6-7-17-16(11-15)18(25)23(2)19(26)24(17)12-13-4-3-5-14(21)10-13/h3-7,10-11,22H,8-9,12H2,1-2H3
InChIKeyVRUVOZLLXDYDSY-UHFFFAOYSA-N
XLogP1.72
TPSA90.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide (CID 134169682) is 1-[(3-fluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide is Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(Cc2cccc(F)c2)c1=O.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide?
The InChIKey is VRUVOZLLXDYDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4S/c1-20(8-9-20)22-29(27,28)15-6-7-17-16(11-15)18(25)23(2)19(26)24(17)12-13-4-3-5-14(21)10-13/h3-7,10-11,22H,8-9,12H2,1-2H3.
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide?
1-[(3-fluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide has a molecular weight of 417.46 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide is sourced from PubChem (CID 134169682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).