2-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(cyclopropylmethyl)acetamide

C28H30N6O3S — CID 134611559

About 2-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(cyclopropylmethyl)acetamide

2-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(cyclopropylmethyl)acetamide (PubChem CID 134611559) has the molecular formula C28H30N6O3S and a molecular weight of 530.65 g/mol. Its IUPAC name is 2-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(cyclopropylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(cyclopropylmethyl)acetamide
• PubChem CID: 134611559
• Molecular Formula: C28H30N6O3S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.21
• IUPAC Name: 2-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(cyclopropylmethyl)acetamide
• SMILES: N#CCC1CCC(n2c(CC(=O)NCC3CC3)nc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)CC1
• InChI: InChI=1S/C28H30N6O3S/c29-14-12-19-8-10-21(11-9-19)34-25(16-26(35)30-17-20-6-7-20)32-24-18-31-28-23(27(24)34)13-15-33(28)38(36,37)22-4-2-1-3-5-22/h1-5,13,15,18-21H,6-12,16-17H2,(H,30,35)
• InChIKey: YPDDGAUJQMOJGY-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 122.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(cyclopropylmethyl)acetamide?

The IUPAC name of 2-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(cyclopropylmethyl)acetamide (CID 134611559) is 2-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(cyclopropylmethyl)acetamide.

What is the SMILES notation for 2-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(cyclopropylmethyl)acetamide?

The canonical SMILES for 2-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(cyclopropylmethyl)acetamide is N#CCC1CCC(n2c(CC(=O)NCC3CC3)nc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)CC1.

What is the InChIKey of 2-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(cyclopropylmethyl)acetamide?

The InChIKey is YPDDGAUJQMOJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3S/c29-14-12-19-8-10-21(11-9-19)34-25(16-26(35)30-17-20-6-7-20)32-24-18-31-28-23(27(24)34)13-15-33(28)38(36,37)22-4-2-1-3-5-22/h1-5,13,15,18-21H,6-12,16-17H2,(H,30,35).

What are the key properties of 2-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(cyclopropylmethyl)acetamide?

2-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(cyclopropylmethyl)acetamide has a molecular weight of 530.65 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(cyclopropylmethyl)acetamide is sourced from PubChem (CID 134611559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).