5-bromo-N-[(1R,3S)-2,2-dimethyl-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]cyclobutyl]pyridine-2-sulfonamide;5-cyano-N-[(1R,3S)-2,2-dimethyl-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]cyclobutyl]pyridine-2-sulfonamide

C51H48BrN15O8S4 — CID 162073572

About 5-bromo-N-[(1R,3S)-2,2-dimethyl-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]cyclobutyl]pyridine-2-sulfonamide;5-cyano-N-[(1R,3S)-2,2-dimethyl-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]cyclobutyl]pyridine-2-sulfonamide

5-bromo-N-[(1R,3S)-2,2-dimethyl-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]cyclobutyl]pyridine-2-sulfonamide;5-cyano-N-[(1R,3S)-2,2-dimethyl-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]cyclobutyl]pyridine-2-sulfonamide (PubChem CID 162073572) has the molecular formula C51H48BrN15O8S4 and a molecular weight of 1207.21 g/mol. Its IUPAC name is 5-bromo-N-[(1R,3S)-2,2-dimethyl-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]cyclobutyl]pyridine-2-sulfonamide;5-cyano-N-[(1R,3S)-2,2-dimethyl-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]cyclobutyl]pyridine-2-sulfonamide.

Molecular Properties

• Compound Name: 5-bromo-N-[(1R,3S)-2,2-dimethyl-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]cyclobutyl]pyridine-2-sulfonamide;5-cyano-N-[(1R,3S)-2,2-dimethyl-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]cyclobutyl]pyridine-2-sulfonamide
• PubChem CID: 162073572
• Molecular Formula: C51H48BrN15O8S4
• Molecular Weight: 1207.21 g/mol
• Exact Mass: 1205.19
• IUPAC Name: 5-bromo-N-[(1R,3S)-2,2-dimethyl-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]cyclobutyl]pyridine-2-sulfonamide;5-cyano-N-[(1R,3S)-2,2-dimethyl-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]cyclobutyl]pyridine-2-sulfonamide
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc([C@H]4C[C@@H](NS(=O)(=O)c5ccc(Br)cn5)C4(C)C)n23)cc1.Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc([C@H]4C[C@@H](NS(=O)(=O)c5ccc(C#N)cn5)C4(C)C)n23)cc1
• InChI: InChI=1S/C26H24N8O4S2.C25H24BrN7O4S2/c1-16-4-7-18(8-5-16)40(37,38)33-11-10-20-25(33)29-15-22-30-31-24(34(20)22)19-12-21(26(19,2)3)32-39(35,36)23-9-6-17(13-27)14-28-23;1-15-4-7-17(8-5-15)39(36,37)32-11-10-19-24(32)28-14-21-29-30-23(33(19)21)18-12-20(25(18,2)3)31-38(34,35)22-9-6-16(26)13-27-22/h4-11,14-15,19,21,32H,12H2,1-3H3;4-11,13-14,18,20,31H,12H2,1-3H3/t19-,21-;18-,20-/m11/s1
• InChIKey: ZBKJAADUIRDZFW-ABTMMWLVSA-N
• XLogP: 6.39
• TPSA: 306.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1207.21
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(1R,3S)-2,2-dimethyl-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]cyclobutyl]pyridine-2-sulfonamide;5-cyano-N-[(1R,3S)-2,2-dimethyl-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]cyclobutyl]pyridine-2-sulfonamide?

The IUPAC name of 5-bromo-N-[(1R,3S)-2,2-dimethyl-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]cyclobutyl]pyridine-2-sulfonamide;5-cyano-N-[(1R,3S)-2,2-dimethyl-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]cyclobutyl]pyridine-2-sulfonamide (CID 162073572) is 5-bromo-N-[(1R,3S)-2,2-dimethyl-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]cyclobutyl]pyridine-2-sulfonamide;5-cyano-N-[(1R,3S)-2,2-dimethyl-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]cyclobutyl]pyridine-2-sulfonamide.

What is the SMILES notation for 5-bromo-N-[(1R,3S)-2,2-dimethyl-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]cyclobutyl]pyridine-2-sulfonamide;5-cyano-N-[(1R,3S)-2,2-dimethyl-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]cyclobutyl]pyridine-2-sulfonamide?

The canonical SMILES for 5-bromo-N-[(1R,3S)-2,2-dimethyl-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]cyclobutyl]pyridine-2-sulfonamide;5-cyano-N-[(1R,3S)-2,2-dimethyl-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]cyclobutyl]pyridine-2-sulfonamide is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc([C@H]4C[C@@H](NS(=O)(=O)c5ccc(Br)cn5)C4(C)C)n23)cc1.Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc([C@H]4C[C@@H](NS(=O)(=O)c5ccc(C#N)cn5)C4(C)C)n23)cc1.

What is the InChIKey of 5-bromo-N-[(1R,3S)-2,2-dimethyl-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]cyclobutyl]pyridine-2-sulfonamide;5-cyano-N-[(1R,3S)-2,2-dimethyl-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]cyclobutyl]pyridine-2-sulfonamide?

The InChIKey is ZBKJAADUIRDZFW-ABTMMWLVSA-N. The full InChI is InChI=1S/C26H24N8O4S2.C25H24BrN7O4S2/c1-16-4-7-18(8-5-16)40(37,38)33-11-10-20-25(33)29-15-22-30-31-24(34(20)22)19-12-21(26(19,2)3)32-39(35,36)23-9-6-17(13-27)14-28-23;1-15-4-7-17(8-5-15)39(36,37)32-11-10-19-24(32)28-14-21-29-30-23(33(19)21)18-12-20(25(18,2)3)31-38(34,35)22-9-6-16(26)13-27-22/h4-11,14-15,19,21,32H,12H2,1-3H3;4-11,13-14,18,20,31H,12H2,1-3H3/t19-,21-;18-,20-/m11/s1.

What are the key properties of 5-bromo-N-[(1R,3S)-2,2-dimethyl-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]cyclobutyl]pyridine-2-sulfonamide;5-cyano-N-[(1R,3S)-2,2-dimethyl-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]cyclobutyl]pyridine-2-sulfonamide?

5-bromo-N-[(1R,3S)-2,2-dimethyl-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]cyclobutyl]pyridine-2-sulfonamide;5-cyano-N-[(1R,3S)-2,2-dimethyl-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]cyclobutyl]pyridine-2-sulfonamide has a molecular weight of 1207.21 g/mol, XLogP of 6.39, 12 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[(1R,3S)-2,2-dimethyl-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]cyclobutyl]pyridine-2-sulfonamide;5-cyano-N-[(1R,3S)-2,2-dimethyl-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]cyclobutyl]pyridine-2-sulfonamide is sourced from PubChem (CID 162073572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).