4-(5,6,7,8-tetrahydro-[1]benzoselenolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide

C16H16N4O2SSe — CID 57377417

IUPAC4-(5,6,7,8-tetrahydro-[1]benzoselenolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncnc3[se]c4c(c23)CCCC4)cc1
InChIInChI=1S/C16H16N4O2SSe/c17-23(21,22)11-7-5-10(6-8-11)20-15-14-12-3-1-2-4-13(12)24-16(14)19-9-18-15/h5-9H,1-4H2,(H2,17,21,22)(H,18,19,20)
InChIKeyAVIDRFCZOAAHNJ-UHFFFAOYSA-N
MW407.36 g/mol
LogP1.96
Rot. Bonds3

About 4-(5,6,7,8-tetrahydro-[1]benzoselenolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide

4-(5,6,7,8-tetrahydro-[1]benzoselenolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide (PubChem CID 57377417) has the molecular formula C16H16N4O2SSe and a molecular weight of 407.36 g/mol. Its IUPAC name is 4-(5,6,7,8-tetrahydro-[1]benzoselenolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide.

Molecular Properties

Compound Name4-(5,6,7,8-tetrahydro-[1]benzoselenolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
PubChem CID57377417
Molecular FormulaC16H16N4O2SSe
Molecular Weight407.36 g/mol
Exact Mass408.02
IUPAC Name4-(5,6,7,8-tetrahydro-[1]benzoselenolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncnc3[se]c4c(c23)CCCC4)cc1
InChIInChI=1S/C16H16N4O2SSe/c17-23(21,22)11-7-5-10(6-8-11)20-15-14-12-3-1-2-4-13(12)24-16(14)19-9-18-15/h5-9H,1-4H2,(H2,17,21,22)(H,18,19,20)
InChIKeyAVIDRFCZOAAHNJ-UHFFFAOYSA-N
XLogP1.96
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5,6,7,8-tetrahydro-[1]benzoselenolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
The IUPAC name of 4-(5,6,7,8-tetrahydro-[1]benzoselenolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide (CID 57377417) is 4-(5,6,7,8-tetrahydro-[1]benzoselenolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide.
What is the SMILES notation for 4-(5,6,7,8-tetrahydro-[1]benzoselenolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
The canonical SMILES for 4-(5,6,7,8-tetrahydro-[1]benzoselenolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2ncnc3[se]c4c(c23)CCCC4)cc1.
What is the InChIKey of 4-(5,6,7,8-tetrahydro-[1]benzoselenolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
The InChIKey is AVIDRFCZOAAHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2SSe/c17-23(21,22)11-7-5-10(6-8-11)20-15-14-12-3-1-2-4-13(12)24-16(14)19-9-18-15/h5-9H,1-4H2,(H2,17,21,22)(H,18,19,20).
What are the key properties of 4-(5,6,7,8-tetrahydro-[1]benzoselenolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
4-(5,6,7,8-tetrahydro-[1]benzoselenolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide has a molecular weight of 407.36 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6,7,8-tetrahydro-[1]benzoselenolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide is sourced from PubChem (CID 57377417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).