2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile

C24H20ClN7O4S — CID 139831490

About 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile

2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile (PubChem CID 139831490) has the molecular formula C24H20ClN7O4S and a molecular weight of 537.99 g/mol. Its IUPAC name is 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile
• PubChem CID: 139831490
• Molecular Formula: C24H20ClN7O4S
• Molecular Weight: 537.99 g/mol
• Exact Mass: 537.10
• IUPAC Name: 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile
• SMILES: N#CCC1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1ncc(-c2cc[n+]([O-])cc2)cn1
• InChI: InChI=1S/C24H20ClN7O4S/c25-19-1-2-21-17(11-19)12-22(29-21)37(35,36)31-9-10-32(20(15-31)3-6-26)24(33)23-27-13-18(14-28-23)16-4-7-30(34)8-5-16/h1-2,4-5,7-8,11-14,20,29H,3,9-10,15H2
• InChIKey: QSLALUYOWLDMOF-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 149.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.99
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
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 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile (CID 139831490) is 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile is N#CCC1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1ncc(-c2cc[n+]([O-])cc2)cn1.

What is the InChIKey of 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile?

The InChIKey is QSLALUYOWLDMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN7O4S/c25-19-1-2-21-17(11-19)12-22(29-21)37(35,36)31-9-10-32(20(15-31)3-6-26)24(33)23-27-13-18(14-28-23)16-4-7-30(34)8-5-16/h1-2,4-5,7-8,11-14,20,29H,3,9-10,15H2.

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

2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile has a molecular weight of 537.99 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 139831490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).