4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-[(4-nitropyrazol-1-yl)methyl]cyclohexan-1-ol

C28H26ClN7O5S — CID 118418044

About 4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-[(4-nitropyrazol-1-yl)methyl]cyclohexan-1-ol

4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-[(4-nitropyrazol-1-yl)methyl]cyclohexan-1-ol (PubChem CID 118418044) has the molecular formula C28H26ClN7O5S and a molecular weight of 608.08 g/mol. Its IUPAC name is 4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-[(4-nitropyrazol-1-yl)methyl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-[(4-nitropyrazol-1-yl)methyl]cyclohexan-1-ol
• PubChem CID: 118418044
• Molecular Formula: C28H26ClN7O5S
• Molecular Weight: 608.08 g/mol
• Exact Mass: 607.14
• IUPAC Name: 4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-[(4-nitropyrazol-1-yl)methyl]cyclohexan-1-ol
• SMILES: O=[N+]([O-])c1cnn(CC2(O)CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC2)c1
• InChI: InChI=1S/C28H26ClN7O5S/c29-24-15-30-27(32-19-10-12-28(37,13-11-19)18-34-16-20(14-31-34)36(38)39)33-26(24)23-17-35(25-9-5-4-8-22(23)25)42(40,41)21-6-2-1-3-7-21/h1-9,14-17,19,37H,10-13,18H2,(H,30,32,33)
• InChIKey: HVICEADDYCPGDW-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 158.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.08
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-[(4-nitropyrazol-1-yl)methyl]cyclohexan-1-ol?

The IUPAC name of 4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-[(4-nitropyrazol-1-yl)methyl]cyclohexan-1-ol (CID 118418044) is 4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-[(4-nitropyrazol-1-yl)methyl]cyclohexan-1-ol.

What is the SMILES notation for 4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-[(4-nitropyrazol-1-yl)methyl]cyclohexan-1-ol?

The canonical SMILES for 4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-[(4-nitropyrazol-1-yl)methyl]cyclohexan-1-ol is O=[N+]([O-])c1cnn(CC2(O)CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC2)c1.

What is the InChIKey of 4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-[(4-nitropyrazol-1-yl)methyl]cyclohexan-1-ol?

The InChIKey is HVICEADDYCPGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN7O5S/c29-24-15-30-27(32-19-10-12-28(37,13-11-19)18-34-16-20(14-31-34)36(38)39)33-26(24)23-17-35(25-9-5-4-8-22(23)25)42(40,41)21-6-2-1-3-7-21/h1-9,14-17,19,37H,10-13,18H2,(H,30,32,33).

What are the key properties of 4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-[(4-nitropyrazol-1-yl)methyl]cyclohexan-1-ol?

4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-[(4-nitropyrazol-1-yl)methyl]cyclohexan-1-ol has a molecular weight of 608.08 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-[(4-nitropyrazol-1-yl)methyl]cyclohexan-1-ol is sourced from PubChem (CID 118418044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).