N-[10-ethyl-4-(4-sulfamoylanilino)spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-12-yl]-N-methylacetamide

C24H30N8O3S — CID 162360030

About N-[10-ethyl-4-(4-sulfamoylanilino)spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-12-yl]-N-methylacetamide

N-[10-ethyl-4-(4-sulfamoylanilino)spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-12-yl]-N-methylacetamide (PubChem CID 162360030) has the molecular formula C24H30N8O3S and a molecular weight of 510.62 g/mol. Its IUPAC name is N-[10-ethyl-4-(4-sulfamoylanilino)spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-12-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[10-ethyl-4-(4-sulfamoylanilino)spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-12-yl]-N-methylacetamide
• PubChem CID: 162360030
• Molecular Formula: C24H30N8O3S
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.22
• IUPAC Name: N-[10-ethyl-4-(4-sulfamoylanilino)spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-12-yl]-N-methylacetamide
• SMILES: CCN1N=C(N(C)C(C)=O)C2(CCCCC2)n2c1cc1cnc(Nc3ccc(S(N)(=O)=O)cc3)nc12
• InChI: InChI=1S/C24H30N8O3S/c1-4-31-20-14-17-15-26-23(27-18-8-10-19(11-9-18)36(25,34)35)28-21(17)32(20)24(12-6-5-7-13-24)22(29-31)30(3)16(2)33/h8-11,14-15H,4-7,12-13H2,1-3H3,(H2,25,34,35)(H,26,27,28)
• InChIKey: HAFQTGVDKCQLDI-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 138.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[10-ethyl-4-(4-sulfamoylanilino)spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-12-yl]-N-methylacetamide?

The IUPAC name of N-[10-ethyl-4-(4-sulfamoylanilino)spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-12-yl]-N-methylacetamide (CID 162360030) is N-[10-ethyl-4-(4-sulfamoylanilino)spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-12-yl]-N-methylacetamide.

What is the SMILES notation for N-[10-ethyl-4-(4-sulfamoylanilino)spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-12-yl]-N-methylacetamide?

The canonical SMILES for N-[10-ethyl-4-(4-sulfamoylanilino)spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-12-yl]-N-methylacetamide is CCN1N=C(N(C)C(C)=O)C2(CCCCC2)n2c1cc1cnc(Nc3ccc(S(N)(=O)=O)cc3)nc12.

What is the InChIKey of N-[10-ethyl-4-(4-sulfamoylanilino)spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-12-yl]-N-methylacetamide?

The InChIKey is HAFQTGVDKCQLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O3S/c1-4-31-20-14-17-15-26-23(27-18-8-10-19(11-9-18)36(25,34)35)28-21(17)32(20)24(12-6-5-7-13-24)22(29-31)30(3)16(2)33/h8-11,14-15H,4-7,12-13H2,1-3H3,(H2,25,34,35)(H,26,27,28).

What are the key properties of N-[10-ethyl-4-(4-sulfamoylanilino)spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-12-yl]-N-methylacetamide?

N-[10-ethyl-4-(4-sulfamoylanilino)spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-12-yl]-N-methylacetamide has a molecular weight of 510.62 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[10-ethyl-4-(4-sulfamoylanilino)spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-12-yl]-N-methylacetamide is sourced from PubChem (CID 162360030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).