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

C29H34N6O9S2 — CID 165127735

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

N-[(2S)-4-(2-hydroxyethoxy)butan-2-yl]-N-[3-(2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide (PubChem CID 165127735) has the molecular formula C29H34N6O9S2 and a molecular weight of 674.76 g/mol. Its IUPAC name is N-[(2S)-4-(2-hydroxyethoxy)butan-2-yl]-N-[3-(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-(2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide
• PubChem CID: 165127735
• Molecular Formula: C29H34N6O9S2
• Molecular Weight: 674.76 g/mol
• Exact Mass: 674.18
• IUPAC Name: N-[(2S)-4-(2-hydroxyethoxy)butan-2-yl]-N-[3-(2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide
• SMILES: C[C@@H](CCOCCO)N(c1ccc2c(c1)c(-c1ccnc(S(C)(=O)=O)n1)nn2C1CCCCO1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C29H34N6O9S2/c1-20(13-17-43-18-15-36)34(46(41,42)26-8-4-3-7-25(26)35(37)38)21-10-11-24-22(19-21)28(32-33(24)27-9-5-6-16-44-27)23-12-14-30-29(31-23)45(2,39)40/h3-4,7-8,10-12,14,19-20,27,36H,5-6,9,13,15-18H2,1-2H3/t20-,27?/m0/s1
• InChIKey: FCIOLRAUDAKGQW-SVQMELKDSA-N
• XLogP: 3.49
• TPSA: 196.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.76
LogP ≤ 5	3.49
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-(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-(2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide (CID 165127735) is N-[(2S)-4-(2-hydroxyethoxy)butan-2-yl]-N-[3-(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-(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-(2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide is C[C@@H](CCOCCO)N(c1ccc2c(c1)c(-c1ccnc(S(C)(=O)=O)n1)nn2C1CCCCO1)S(=O)(=O)c1ccccc1[N+](=O)[O-].

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

The InChIKey is FCIOLRAUDAKGQW-SVQMELKDSA-N. The full InChI is InChI=1S/C29H34N6O9S2/c1-20(13-17-43-18-15-36)34(46(41,42)26-8-4-3-7-25(26)35(37)38)21-10-11-24-22(19-21)28(32-33(24)27-9-5-6-16-44-27)23-12-14-30-29(31-23)45(2,39)40/h3-4,7-8,10-12,14,19-20,27,36H,5-6,9,13,15-18H2,1-2H3/t20-,27?/m0/s1.

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

N-[(2S)-4-(2-hydroxyethoxy)butan-2-yl]-N-[3-(2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide has a molecular weight of 674.76 g/mol, XLogP of 3.49, 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-(2-methylsulfonylpyrimidin-4-yl)-1-(oxan-2-yl)indazol-5-yl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 165127735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).