4-fluoro-3-methyl-N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]benzenesulfonamide

C19H19FN2O3S — CID 7526695

About 4-fluoro-3-methyl-N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]benzenesulfonamide

4-fluoro-3-methyl-N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]benzenesulfonamide (PubChem CID 7526695) has the molecular formula C19H19FN2O3S and a molecular weight of 374.44 g/mol. Its IUPAC name is 4-fluoro-3-methyl-N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-fluoro-3-methyl-N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]benzenesulfonamide
• PubChem CID: 7526695
• Molecular Formula: C19H19FN2O3S
• Molecular Weight: 374.44 g/mol
• Exact Mass: 374.11
• IUPAC Name: 4-fluoro-3-methyl-N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]benzenesulfonamide
• SMILES: Cc1cc(S(=O)(=O)Nc2cc3c4c(c2)[C@H](C)C(=O)N4CCC3)ccc1F
• InChI: InChI=1S/C19H19FN2O3S/c1-11-8-15(5-6-17(11)20)26(24,25)21-14-9-13-4-3-7-22-18(13)16(10-14)12(2)19(22)23/h5-6,8-10,12,21H,3-4,7H2,1-2H3/t12-/m0/s1
• InChIKey: NSAFCDSMCKPATN-LBPRGKRZSA-N
• XLogP: 3.33
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.44
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]benzenesulfonamide?

The IUPAC name of 4-fluoro-3-methyl-N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]benzenesulfonamide (CID 7526695) is 4-fluoro-3-methyl-N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]benzenesulfonamide.

What is the SMILES notation for 4-fluoro-3-methyl-N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]benzenesulfonamide?

The canonical SMILES for 4-fluoro-3-methyl-N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]benzenesulfonamide is Cc1cc(S(=O)(=O)Nc2cc3c4c(c2)[C@H](C)C(=O)N4CCC3)ccc1F.

What is the InChIKey of 4-fluoro-3-methyl-N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]benzenesulfonamide?

The InChIKey is NSAFCDSMCKPATN-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19FN2O3S/c1-11-8-15(5-6-17(11)20)26(24,25)21-14-9-13-4-3-7-22-18(13)16(10-14)12(2)19(22)23/h5-6,8-10,12,21H,3-4,7H2,1-2H3/t12-/m0/s1.

What are the key properties of 4-fluoro-3-methyl-N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]benzenesulfonamide?

4-fluoro-3-methyl-N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]benzenesulfonamide has a molecular weight of 374.44 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-3-methyl-N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]benzenesulfonamide is sourced from PubChem (CID 7526695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).