N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]cyclohexyl]-4-nitrobenzamide

C32H28ClN5O5S — CID 159555060

About N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]cyclohexyl]-4-nitrobenzamide

N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]cyclohexyl]-4-nitrobenzamide (PubChem CID 159555060) has the molecular formula C32H28ClN5O5S and a molecular weight of 630.13 g/mol. Its IUPAC name is N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]cyclohexyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]cyclohexyl]-4-nitrobenzamide
• PubChem CID: 159555060
• Molecular Formula: C32H28ClN5O5S
• Molecular Weight: 630.13 g/mol
• Exact Mass: 629.15
• IUPAC Name: N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]cyclohexyl]-4-nitrobenzamide
• SMILES: O=C(NC1CCCC(Cc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C32H28ClN5O5S/c33-28-19-34-30(18-21-7-6-8-23(17-21)35-32(39)22-13-15-24(16-14-22)38(40)41)36-31(28)27-20-37(29-12-5-4-11-26(27)29)44(42,43)25-9-2-1-3-10-25/h1-5,9-16,19-21,23H,6-8,17-18H2,(H,35,39)
• InChIKey: XPYLAQMTMSQGOI-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 137.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.13
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]cyclohexyl]-4-nitrobenzamide?

The IUPAC name of N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]cyclohexyl]-4-nitrobenzamide (CID 159555060) is N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]cyclohexyl]-4-nitrobenzamide.

What is the SMILES notation for N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]cyclohexyl]-4-nitrobenzamide?

The canonical SMILES for N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]cyclohexyl]-4-nitrobenzamide is O=C(NC1CCCC(Cc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]cyclohexyl]-4-nitrobenzamide?

The InChIKey is XPYLAQMTMSQGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClN5O5S/c33-28-19-34-30(18-21-7-6-8-23(17-21)35-32(39)22-13-15-24(16-14-22)38(40)41)36-31(28)27-20-37(29-12-5-4-11-26(27)29)44(42,43)25-9-2-1-3-10-25/h1-5,9-16,19-21,23H,6-8,17-18H2,(H,35,39).

What are the key properties of N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]cyclohexyl]-4-nitrobenzamide?

N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]cyclohexyl]-4-nitrobenzamide has a molecular weight of 630.13 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]cyclohexyl]-4-nitrobenzamide is sourced from PubChem (CID 159555060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).