1,3-dimethyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide

C14H23N3O4S — CID 140835990

IUPAC1,3-dimethyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
SMILESCN1C(=O)C2CC(S(=O)(=O)NC3(C)CC3)CCC2N(C)C1=O
InChIInChI=1S/C14H23N3O4S/c1-14(6-7-14)15-22(20,21)9-4-5-11-10(8-9)12(18)17(3)13(19)16(11)2/h9-11,15H,4-8H2,1-3H3
InChIKeyFPCUMCBPUZZWJH-UHFFFAOYSA-N
MW329.42 g/mol
LogP0.52
Rot. Bonds3

About 1,3-dimethyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide

1,3-dimethyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide (PubChem CID 140835990) has the molecular formula C14H23N3O4S and a molecular weight of 329.42 g/mol. Its IUPAC name is 1,3-dimethyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide.

Molecular Properties

Compound Name1,3-dimethyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
PubChem CID140835990
Molecular FormulaC14H23N3O4S
Molecular Weight329.42 g/mol
Exact Mass329.14
IUPAC Name1,3-dimethyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
SMILESCN1C(=O)C2CC(S(=O)(=O)NC3(C)CC3)CCC2N(C)C1=O
InChIInChI=1S/C14H23N3O4S/c1-14(6-7-14)15-22(20,21)9-4-5-11-10(8-9)12(18)17(3)13(19)16(11)2/h9-11,15H,4-8H2,1-3H3
InChIKeyFPCUMCBPUZZWJH-UHFFFAOYSA-N
XLogP0.52
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?
The IUPAC name of 1,3-dimethyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide (CID 140835990) is 1,3-dimethyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide.
What is the SMILES notation for 1,3-dimethyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?
The canonical SMILES for 1,3-dimethyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide is CN1C(=O)C2CC(S(=O)(=O)NC3(C)CC3)CCC2N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?
The InChIKey is FPCUMCBPUZZWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4S/c1-14(6-7-14)15-22(20,21)9-4-5-11-10(8-9)12(18)17(3)13(19)16(11)2/h9-11,15H,4-8H2,1-3H3.
What are the key properties of 1,3-dimethyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?
1,3-dimethyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide has a molecular weight of 329.42 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide is sourced from PubChem (CID 140835990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).