N-[(1R,9S)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propane-1-sulfonamide

C18H23N5O3S — CID 11867193

About N-[(1R,9S)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propane-1-sulfonamide

N-[(1R,9S)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propane-1-sulfonamide (PubChem CID 11867193) has the molecular formula C18H23N5O3S and a molecular weight of 389.48 g/mol. Its IUPAC name is N-[(1R,9S)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[(1R,9S)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propane-1-sulfonamide
• PubChem CID: 11867193
• Molecular Formula: C18H23N5O3S
• Molecular Weight: 389.48 g/mol
• Exact Mass: 389.15
• IUPAC Name: N-[(1R,9S)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(c2ncccn2)C1
• InChI: InChI=1S/C18H23N5O3S/c1-2-8-27(25,26)21-15-4-5-16-14-9-13(11-23(16)17(15)24)10-22(12-14)18-19-6-3-7-20-18/h3-7,13-14,21H,2,8-12H2,1H3/t13-,14+/m0/s1
• InChIKey: JRRNLXYOQKVXRO-UONOGXRCSA-N
• XLogP: 1.41
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.48
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R,9S)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propane-1-sulfonamide?

The IUPAC name of N-[(1R,9S)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propane-1-sulfonamide (CID 11867193) is N-[(1R,9S)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propane-1-sulfonamide.

What is the SMILES notation for N-[(1R,9S)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propane-1-sulfonamide?

The canonical SMILES for N-[(1R,9S)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(c2ncccn2)C1.

What is the InChIKey of N-[(1R,9S)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propane-1-sulfonamide?

The InChIKey is JRRNLXYOQKVXRO-UONOGXRCSA-N. The full InChI is InChI=1S/C18H23N5O3S/c1-2-8-27(25,26)21-15-4-5-16-14-9-13(11-23(16)17(15)24)10-22(12-14)18-19-6-3-7-20-18/h3-7,13-14,21H,2,8-12H2,1H3/t13-,14+/m0/s1.

What are the key properties of N-[(1R,9S)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propane-1-sulfonamide?

N-[(1R,9S)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propane-1-sulfonamide has a molecular weight of 389.48 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,9S)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propane-1-sulfonamide is sourced from PubChem (CID 11867193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).