4-[(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]benzenesulfonamide

C16H14N4O4S — CID 1184809

IUPAC4-[(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]benzenesulfonamide
SMILESCc1cccn2c(=O)c(C=O)c(Nc3ccc(S(N)(=O)=O)cc3)nc12
InChIInChI=1S/C16H14N4O4S/c1-10-3-2-8-20-15(10)19-14(13(9-21)16(20)22)18-11-4-6-12(7-5-11)25(17,23)24/h2-9,18H,1H3,(H2,17,23,24)
InChIKeyFVRAQHCZAUXGEK-UHFFFAOYSA-N
MW358.38 g/mol
LogP1.21
Rot. Bonds4

About 4-[(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]benzenesulfonamide

4-[(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]benzenesulfonamide (PubChem CID 1184809) has the molecular formula C16H14N4O4S and a molecular weight of 358.38 g/mol. Its IUPAC name is 4-[(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]benzenesulfonamide
PubChem CID1184809
Molecular FormulaC16H14N4O4S
Molecular Weight358.38 g/mol
Exact Mass358.07
IUPAC Name4-[(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]benzenesulfonamide
SMILESCc1cccn2c(=O)c(C=O)c(Nc3ccc(S(N)(=O)=O)cc3)nc12
InChIInChI=1S/C16H14N4O4S/c1-10-3-2-8-20-15(10)19-14(13(9-21)16(20)22)18-11-4-6-12(7-5-11)25(17,23)24/h2-9,18H,1H3,(H2,17,23,24)
InChIKeyFVRAQHCZAUXGEK-UHFFFAOYSA-N
XLogP1.21
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]benzenesulfonamide?
The IUPAC name of 4-[(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]benzenesulfonamide (CID 1184809) is 4-[(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]benzenesulfonamide.
What is the SMILES notation for 4-[(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]benzenesulfonamide?
The canonical SMILES for 4-[(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]benzenesulfonamide is Cc1cccn2c(=O)c(C=O)c(Nc3ccc(S(N)(=O)=O)cc3)nc12.
What is the InChIKey of 4-[(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]benzenesulfonamide?
The InChIKey is FVRAQHCZAUXGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4S/c1-10-3-2-8-20-15(10)19-14(13(9-21)16(20)22)18-11-4-6-12(7-5-11)25(17,23)24/h2-9,18H,1H3,(H2,17,23,24).
What are the key properties of 4-[(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]benzenesulfonamide?
4-[(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]benzenesulfonamide has a molecular weight of 358.38 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-formyl-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]benzenesulfonamide is sourced from PubChem (CID 1184809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).