N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-2-chloro-5-nitrobenzamide

C25H22ClN5O5S — CID 121038062

About N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-2-chloro-5-nitrobenzamide

N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-2-chloro-5-nitrobenzamide (PubChem CID 121038062) has the molecular formula C25H22ClN5O5S and a molecular weight of 540.00 g/mol. Its IUPAC name is N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-2-chloro-5-nitrobenzamide.

Molecular Properties

• Compound Name: N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-2-chloro-5-nitrobenzamide
• PubChem CID: 121038062
• Molecular Formula: C25H22ClN5O5S
• Molecular Weight: 540.00 g/mol
• Exact Mass: 539.10
• IUPAC Name: N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-2-chloro-5-nitrobenzamide
• SMILES: O=C(Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1)c1cc([N+](=O)[O-])ccc1Cl
• InChI: InChI=1S/C25H22ClN5O5S/c26-21-10-7-18(31(33)34)15-20(21)25(32)27-17-5-8-19(9-6-17)37(35,36)30-13-11-16(12-14-30)24-28-22-3-1-2-4-23(22)29-24/h1-10,15-16H,11-14H2,(H,27,32)(H,28,29)
• InChIKey: PXPJYUWHDWMGRG-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 138.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.00
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-2-chloro-5-nitrobenzamide?

The IUPAC name of N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-2-chloro-5-nitrobenzamide (CID 121038062) is N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-2-chloro-5-nitrobenzamide.

What is the SMILES notation for N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-2-chloro-5-nitrobenzamide?

The canonical SMILES for N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-2-chloro-5-nitrobenzamide is O=C(Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1)c1cc([N+](=O)[O-])ccc1Cl.

What is the InChIKey of N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-2-chloro-5-nitrobenzamide?

The InChIKey is PXPJYUWHDWMGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O5S/c26-21-10-7-18(31(33)34)15-20(21)25(32)27-17-5-8-19(9-6-17)37(35,36)30-13-11-16(12-14-30)24-28-22-3-1-2-4-23(22)29-24/h1-10,15-16H,11-14H2,(H,27,32)(H,28,29).

What are the key properties of N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-2-chloro-5-nitrobenzamide?

N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-2-chloro-5-nitrobenzamide has a molecular weight of 540.00 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-2-chloro-5-nitrobenzamide is sourced from PubChem (CID 121038062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).