4-bromo-3-methyl-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide

C26H25BrN6O4S2 — CID 118481492

About 4-bromo-3-methyl-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide

4-bromo-3-methyl-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide (PubChem CID 118481492) has the molecular formula C26H25BrN6O4S2 and a molecular weight of 629.56 g/mol. Its IUPAC name is 4-bromo-3-methyl-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-bromo-3-methyl-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide
• PubChem CID: 118481492
• Molecular Formula: C26H25BrN6O4S2
• Molecular Weight: 629.56 g/mol
• Exact Mass: 628.06
• IUPAC Name: 4-bromo-3-methyl-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc([C@@H]4CC[C@H](NS(=O)(=O)c5ccc(Br)c(C)c5)C4)n23)cc1
• InChI: InChI=1S/C26H25BrN6O4S2/c1-16-3-7-20(8-4-16)39(36,37)32-12-11-23-26(32)28-15-24-29-30-25(33(23)24)18-5-6-19(14-18)31-38(34,35)21-9-10-22(27)17(2)13-21/h3-4,7-13,15,18-19,31H,5-6,14H2,1-2H3/t18-,19+/m1/s1
• InChIKey: DYGNKVLRIVJNKT-MOPGFXCFSA-N
• XLogP: 4.31
• TPSA: 128.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.56
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide?

The IUPAC name of 4-bromo-3-methyl-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide (CID 118481492) is 4-bromo-3-methyl-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide.

What is the SMILES notation for 4-bromo-3-methyl-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide?

The canonical SMILES for 4-bromo-3-methyl-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc([C@@H]4CC[C@H](NS(=O)(=O)c5ccc(Br)c(C)c5)C4)n23)cc1.

What is the InChIKey of 4-bromo-3-methyl-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide?

The InChIKey is DYGNKVLRIVJNKT-MOPGFXCFSA-N. The full InChI is InChI=1S/C26H25BrN6O4S2/c1-16-3-7-20(8-4-16)39(36,37)32-12-11-23-26(32)28-15-24-29-30-25(33(23)24)18-5-6-19(14-18)31-38(34,35)21-9-10-22(27)17(2)13-21/h3-4,7-13,15,18-19,31H,5-6,14H2,1-2H3/t18-,19+/m1/s1.

What are the key properties of 4-bromo-3-methyl-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide?

4-bromo-3-methyl-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide has a molecular weight of 629.56 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-3-methyl-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide is sourced from PubChem (CID 118481492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).