[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(2-hydroxyethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone

C24H23ClN6O5S — CID 139831599

About [4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(2-hydroxyethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone

[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(2-hydroxyethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone (PubChem CID 139831599) has the molecular formula C24H23ClN6O5S and a molecular weight of 543.01 g/mol. Its IUPAC name is [4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(2-hydroxyethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone.

Molecular Properties

• Compound Name: [4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(2-hydroxyethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone
• PubChem CID: 139831599
• Molecular Formula: C24H23ClN6O5S
• Molecular Weight: 543.01 g/mol
• Exact Mass: 542.11
• IUPAC Name: [4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(2-hydroxyethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone
• SMILES: O=C(c1ncc(-c2cccc[n+]2[O-])cn1)N1CCN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CC1CCO
• InChI: InChI=1S/C24H23ClN6O5S/c25-18-4-5-20-16(11-18)12-22(28-20)37(35,36)29-8-9-30(19(15-29)6-10-32)24(33)23-26-13-17(14-27-23)21-3-1-2-7-31(21)34/h1-5,7,11-14,19,28,32H,6,8-10,15H2
• InChIKey: SLPLPHSEQMDPFH-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 146.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.01
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(2-hydroxyethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone?

The IUPAC name of [4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(2-hydroxyethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone (CID 139831599) is [4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(2-hydroxyethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone.

What is the SMILES notation for [4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(2-hydroxyethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone?

The canonical SMILES for [4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(2-hydroxyethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone is O=C(c1ncc(-c2cccc[n+]2[O-])cn1)N1CCN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CC1CCO.

What is the InChIKey of [4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(2-hydroxyethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone?

The InChIKey is SLPLPHSEQMDPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O5S/c25-18-4-5-20-16(11-18)12-22(28-20)37(35,36)29-8-9-30(19(15-29)6-10-32)24(33)23-26-13-17(14-27-23)21-3-1-2-7-31(21)34/h1-5,7,11-14,19,28,32H,6,8-10,15H2.

What are the key properties of [4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(2-hydroxyethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone?

[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(2-hydroxyethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone has a molecular weight of 543.01 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(2-hydroxyethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone is sourced from PubChem (CID 139831599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).