N-[(2S)-4-(2-hydroxyethoxy)butan-2-yl]-N-[3-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide

C30H36N6O9S2 — CID 165127582

About N-[(2S)-4-(2-hydroxyethoxy)butan-2-yl]-N-[3-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide

N-[(2S)-4-(2-hydroxyethoxy)butan-2-yl]-N-[3-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide (PubChem CID 165127582) has the molecular formula C30H36N6O9S2 and a molecular weight of 688.79 g/mol. Its IUPAC name is N-[(2S)-4-(2-hydroxyethoxy)butan-2-yl]-N-[3-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(2S)-4-(2-hydroxyethoxy)butan-2-yl]-N-[3-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide
• PubChem CID: 165127582
• Molecular Formula: C30H36N6O9S2
• Molecular Weight: 688.79 g/mol
• Exact Mass: 688.20
• IUPAC Name: N-[(2S)-4-(2-hydroxyethoxy)butan-2-yl]-N-[3-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide
• SMILES: Cc1cc(-c2nn(C3CCCCO3)c3ccc(N([C@@H](C)CCOCCO)S(=O)(=O)c4ccccc4[N+](=O)[O-])cc23)nc(S(C)(=O)=O)n1
• InChI: InChI=1S/C30H36N6O9S2/c1-20-18-24(32-30(31-20)46(3,40)41)29-23-19-22(11-12-25(23)34(33-29)28-10-6-7-15-45-28)35(21(2)13-16-44-17-14-37)47(42,43)27-9-5-4-8-26(27)36(38)39/h4-5,8-9,11-12,18-19,21,28,37H,6-7,10,13-17H2,1-3H3/t21-,28?/m0/s1
• InChIKey: PGSXJCOFGQUXAJ-QDLLFRBVSA-N
• XLogP: 3.80
• TPSA: 196.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.79
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-(2-hydroxyethoxy)butan-2-yl]-N-[3-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide?

The IUPAC name of N-[(2S)-4-(2-hydroxyethoxy)butan-2-yl]-N-[3-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide (CID 165127582) is N-[(2S)-4-(2-hydroxyethoxy)butan-2-yl]-N-[3-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide.

What is the SMILES notation for N-[(2S)-4-(2-hydroxyethoxy)butan-2-yl]-N-[3-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide?

The canonical SMILES for N-[(2S)-4-(2-hydroxyethoxy)butan-2-yl]-N-[3-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide is Cc1cc(-c2nn(C3CCCCO3)c3ccc(N([C@@H](C)CCOCCO)S(=O)(=O)c4ccccc4[N+](=O)[O-])cc23)nc(S(C)(=O)=O)n1.

What is the InChIKey of N-[(2S)-4-(2-hydroxyethoxy)butan-2-yl]-N-[3-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide?

The InChIKey is PGSXJCOFGQUXAJ-QDLLFRBVSA-N. The full InChI is InChI=1S/C30H36N6O9S2/c1-20-18-24(32-30(31-20)46(3,40)41)29-23-19-22(11-12-25(23)34(33-29)28-10-6-7-15-45-28)35(21(2)13-16-44-17-14-37)47(42,43)27-9-5-4-8-26(27)36(38)39/h4-5,8-9,11-12,18-19,21,28,37H,6-7,10,13-17H2,1-3H3/t21-,28?/m0/s1.

What are the key properties of N-[(2S)-4-(2-hydroxyethoxy)butan-2-yl]-N-[3-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide?

N-[(2S)-4-(2-hydroxyethoxy)butan-2-yl]-N-[3-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide has a molecular weight of 688.79 g/mol, XLogP of 3.80, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-(2-hydroxyethoxy)butan-2-yl]-N-[3-(6-methyl-2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 165127582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).