2,4-dioxo-N-(2-pyridin-3-yloxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-6-sulfonamide

C19H20N4O5S — CID 167998074

IUPAC2,4-dioxo-N-(2-pyridin-3-yloxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-6-sulfonamide
SMILESO=C1NC(=O)C2CC(S(=O)(=O)Nc3ccccc3Oc3cccnc3)CCC2N1
InChIInChI=1S/C19H20N4O5S/c24-18-14-10-13(7-8-15(14)21-19(25)22-18)29(26,27)23-16-5-1-2-6-17(16)28-12-4-3-9-20-11-12/h1-6,9,11,13-15,23H,7-8,10H2,(H2,21,22,24,25)
InChIKeyLAVTYZHPZQCXLD-UHFFFAOYSA-N
MW416.46 g/mol
LogP1.99
Rot. Bonds5

About 2,4-dioxo-N-(2-pyridin-3-yloxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-6-sulfonamide

2,4-dioxo-N-(2-pyridin-3-yloxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-6-sulfonamide (PubChem CID 167998074) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is 2,4-dioxo-N-(2-pyridin-3-yloxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-6-sulfonamide.

Molecular Properties

Compound Name2,4-dioxo-N-(2-pyridin-3-yloxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-6-sulfonamide
PubChem CID167998074
Molecular FormulaC19H20N4O5S
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC Name2,4-dioxo-N-(2-pyridin-3-yloxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-6-sulfonamide
SMILESO=C1NC(=O)C2CC(S(=O)(=O)Nc3ccccc3Oc3cccnc3)CCC2N1
InChIInChI=1S/C19H20N4O5S/c24-18-14-10-13(7-8-15(14)21-19(25)22-18)29(26,27)23-16-5-1-2-6-17(16)28-12-4-3-9-20-11-12/h1-6,9,11,13-15,23H,7-8,10H2,(H2,21,22,24,25)
InChIKeyLAVTYZHPZQCXLD-UHFFFAOYSA-N
XLogP1.99
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-ethoxyphenyl)-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-6-sulfonamide
CID 91819647
2-cyano-N-(2-pyridin-3-yloxyphenyl)acetamide
CID 168521073
(2R)-1-methyl-N-(2-pyridin-3-yloxyphenyl)pyrrolidine-2-carboxamide
CID 51904119
(2R)-2-(2-hydroxyethyl)-N-(2-pyridin-3-yloxyphenyl)piperidine-1-carboxamide
CID 97434352
N-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 60560681
1-pyridin-3-yloxyanthracene-9,10-dione
CID 54080210
N-(2-methoxyphenyl)piperidine-3-sulfonamide
CID 24690815
1-(2-cyclopentylacetyl)-N-(2-pyridin-3-yloxyphenyl)pyrrolidine-2-carboxamide
CID 45233342
4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-N-(2-pyridin-3-yloxyphenyl)pyridine-3-carboxamide
CID 172660780
1-(2,2-dimethylpropanoyl)-N-(2-pyridin-3-yloxyphenyl)pyrrolidine-2-carboxamide
CID 45171721
(2R)-1-(cyclopentylmethyl)-N-(2-pyridin-3-yloxyphenyl)pyrrolidine-2-carboxamide
CID 42516215
1-(cyclopentylmethyl)-N-(2-pyridin-3-yloxyphenyl)pyrrolidine-2-carboxamide
CID 45218060

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-N-(2-pyridin-3-yloxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-6-sulfonamide?
The IUPAC name of 2,4-dioxo-N-(2-pyridin-3-yloxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-6-sulfonamide (CID 167998074) is 2,4-dioxo-N-(2-pyridin-3-yloxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-6-sulfonamide.
What is the SMILES notation for 2,4-dioxo-N-(2-pyridin-3-yloxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-6-sulfonamide?
The canonical SMILES for 2,4-dioxo-N-(2-pyridin-3-yloxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-6-sulfonamide is O=C1NC(=O)C2CC(S(=O)(=O)Nc3ccccc3Oc3cccnc3)CCC2N1.
What is the InChIKey of 2,4-dioxo-N-(2-pyridin-3-yloxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-6-sulfonamide?
The InChIKey is LAVTYZHPZQCXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S/c24-18-14-10-13(7-8-15(14)21-19(25)22-18)29(26,27)23-16-5-1-2-6-17(16)28-12-4-3-9-20-11-12/h1-6,9,11,13-15,23H,7-8,10H2,(H2,21,22,24,25).
What are the key properties of 2,4-dioxo-N-(2-pyridin-3-yloxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-6-sulfonamide?
2,4-dioxo-N-(2-pyridin-3-yloxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-6-sulfonamide has a molecular weight of 416.46 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-N-(2-pyridin-3-yloxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-6-sulfonamide is sourced from PubChem (CID 167998074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).