N-[10-cyclopropyl-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

C25H30N8O3S — CID 162360047

About N-[10-cyclopropyl-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-cyclopropyl-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 162360047) has the molecular formula C25H30N8O3S and a molecular weight of 522.64 g/mol. Its IUPAC name is N-[10-cyclopropyl-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-cyclopropyl-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: 162360047
• Molecular Formula: C25H30N8O3S
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.22
• IUPAC Name: N-[10-cyclopropyl-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: CC(=O)N(C)C1=NN(C2CC2)c2cc3cnc(Nc4ccc(S(N)(=O)=O)cc4)nc3n2C12CCCCC2
• InChI: InChI=1S/C25H30N8O3S/c1-16(34)31(2)23-25(12-4-3-5-13-25)32-21(33(30-23)19-8-9-19)14-17-15-27-24(29-22(17)32)28-18-6-10-20(11-7-18)37(26,35)36/h6-7,10-11,14-15,19H,3-5,8-9,12-13H2,1-2H3,(H2,26,35,36)(H,27,28,29)
• InChIKey: MSNXZWFNVPQSCQ-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 138.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.64
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[10-cyclopropyl-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-cyclopropyl-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 162360047) is N-[10-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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 CC(=O)N(C)C1=NN(C2CC2)c2cc3cnc(Nc4ccc(S(N)(=O)=O)cc4)nc3n2C12CCCCC2.

What is the InChIKey of N-[10-cyclopropyl-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 MSNXZWFNVPQSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O3S/c1-16(34)31(2)23-25(12-4-3-5-13-25)32-21(33(30-23)19-8-9-19)14-17-15-27-24(29-22(17)32)28-18-6-10-20(11-7-18)37(26,35)36/h6-7,10-11,14-15,19H,3-5,8-9,12-13H2,1-2H3,(H2,26,35,36)(H,27,28,29).

What are the key properties of N-[10-cyclopropyl-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-cyclopropyl-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 522.64 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[10-cyclopropyl-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 162360047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).