4-methoxy-N-[2-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-2-oxoethyl]benzenesulfonamide

C21H23N5O4S — CID 98131841

About 4-methoxy-N-[2-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-2-oxoethyl]benzenesulfonamide

4-methoxy-N-[2-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 98131841) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is 4-methoxy-N-[2-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[2-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-2-oxoethyl]benzenesulfonamide
• PubChem CID: 98131841
• Molecular Formula: C21H23N5O4S
• Molecular Weight: 441.51 g/mol
• Exact Mass: 441.15
• IUPAC Name: 4-methoxy-N-[2-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-2-oxoethyl]benzenesulfonamide
• SMILES: COc1ccc(S(=O)(=O)NCC(=O)N2[C@H]3CC[C@H]2c2cnc4cc(C)nn4c2C3)cc1
• InChI: InChI=1S/C21H23N5O4S/c1-13-9-20-22-11-17-18-8-3-14(10-19(17)26(20)24-13)25(18)21(27)12-23-31(28,29)16-6-4-15(30-2)5-7-16/h4-7,9,11,14,18,23H,3,8,10,12H2,1-2H3/t14-,18-/m0/s1
• InChIKey: DKDZIFHFMZASMF-KSSFIOAISA-N
• XLogP: 1.61
• TPSA: 105.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.51
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-2-oxoethyl]benzenesulfonamide?

The IUPAC name of 4-methoxy-N-[2-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-2-oxoethyl]benzenesulfonamide (CID 98131841) is 4-methoxy-N-[2-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-2-oxoethyl]benzenesulfonamide.

What is the SMILES notation for 4-methoxy-N-[2-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-2-oxoethyl]benzenesulfonamide?

The canonical SMILES for 4-methoxy-N-[2-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-2-oxoethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCC(=O)N2[C@H]3CC[C@H]2c2cnc4cc(C)nn4c2C3)cc1.

What is the InChIKey of 4-methoxy-N-[2-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-2-oxoethyl]benzenesulfonamide?

The InChIKey is DKDZIFHFMZASMF-KSSFIOAISA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-13-9-20-22-11-17-18-8-3-14(10-19(17)26(20)24-13)25(18)21(27)12-23-31(28,29)16-6-4-15(30-2)5-7-16/h4-7,9,11,14,18,23H,3,8,10,12H2,1-2H3/t14-,18-/m0/s1.

What are the key properties of 4-methoxy-N-[2-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-2-oxoethyl]benzenesulfonamide?

4-methoxy-N-[2-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 441.51 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[2-[(1S,12S)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 98131841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).