8-bromo-N-(1-methylcyclopropyl)-2,4-dioxo-1H-quinazoline-6-sulfonamide

C12H12BrN3O4S — CID 170353428

IUPAC8-bromo-N-(1-methylcyclopropyl)-2,4-dioxo-1H-quinazoline-6-sulfonamide
SMILESCC1(NS(=O)(=O)c2cc(Br)c3[nH]c(=O)[nH]c(=O)c3c2)CC1
InChIInChI=1S/C12H12BrN3O4S/c1-12(2-3-12)16-21(19,20)6-4-7-9(8(13)5-6)14-11(18)15-10(7)17/h4-5,16H,2-3H2,1H3,(H2,14,15,17,18)
InChIKeyYHMLTNKNOSIIGC-UHFFFAOYSA-N
MW374.22 g/mol
LogP0.81
Rot. Bonds3

About 8-bromo-N-(1-methylcyclopropyl)-2,4-dioxo-1H-quinazoline-6-sulfonamide

8-bromo-N-(1-methylcyclopropyl)-2,4-dioxo-1H-quinazoline-6-sulfonamide (PubChem CID 170353428) has the molecular formula C12H12BrN3O4S and a molecular weight of 374.22 g/mol. Its IUPAC name is 8-bromo-N-(1-methylcyclopropyl)-2,4-dioxo-1H-quinazoline-6-sulfonamide.

Molecular Properties

Compound Name8-bromo-N-(1-methylcyclopropyl)-2,4-dioxo-1H-quinazoline-6-sulfonamide
PubChem CID170353428
Molecular FormulaC12H12BrN3O4S
Molecular Weight374.22 g/mol
Exact Mass372.97
IUPAC Name8-bromo-N-(1-methylcyclopropyl)-2,4-dioxo-1H-quinazoline-6-sulfonamide
SMILESCC1(NS(=O)(=O)c2cc(Br)c3[nH]c(=O)[nH]c(=O)c3c2)CC1
InChIInChI=1S/C12H12BrN3O4S/c1-12(2-3-12)16-21(19,20)6-4-7-9(8(13)5-6)14-11(18)15-10(7)17/h4-5,16H,2-3H2,1H3,(H2,14,15,17,18)
InChIKeyYHMLTNKNOSIIGC-UHFFFAOYSA-N
XLogP0.81
TPSA111.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-(1-methylcyclopropyl)-2,4-dioxo-1H-quinazoline-6-sulfonamide?
The IUPAC name of 8-bromo-N-(1-methylcyclopropyl)-2,4-dioxo-1H-quinazoline-6-sulfonamide (CID 170353428) is 8-bromo-N-(1-methylcyclopropyl)-2,4-dioxo-1H-quinazoline-6-sulfonamide.
What is the SMILES notation for 8-bromo-N-(1-methylcyclopropyl)-2,4-dioxo-1H-quinazoline-6-sulfonamide?
The canonical SMILES for 8-bromo-N-(1-methylcyclopropyl)-2,4-dioxo-1H-quinazoline-6-sulfonamide is CC1(NS(=O)(=O)c2cc(Br)c3[nH]c(=O)[nH]c(=O)c3c2)CC1.
What is the InChIKey of 8-bromo-N-(1-methylcyclopropyl)-2,4-dioxo-1H-quinazoline-6-sulfonamide?
The InChIKey is YHMLTNKNOSIIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O4S/c1-12(2-3-12)16-21(19,20)6-4-7-9(8(13)5-6)14-11(18)15-10(7)17/h4-5,16H,2-3H2,1H3,(H2,14,15,17,18).
What are the key properties of 8-bromo-N-(1-methylcyclopropyl)-2,4-dioxo-1H-quinazoline-6-sulfonamide?
8-bromo-N-(1-methylcyclopropyl)-2,4-dioxo-1H-quinazoline-6-sulfonamide has a molecular weight of 374.22 g/mol, XLogP of 0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-(1-methylcyclopropyl)-2,4-dioxo-1H-quinazoline-6-sulfonamide is sourced from PubChem (CID 170353428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).