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

C28H28ClN7O5S2 — CID 139831637

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

2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]-1-thiomorpholin-4-ylethanone (PubChem CID 139831637) has the molecular formula C28H28ClN7O5S2 and a molecular weight of 642.16 g/mol. Its IUPAC name is 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]-1-thiomorpholin-4-ylethanone.

Molecular Properties

• Compound Name: 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]-1-thiomorpholin-4-ylethanone
• PubChem CID: 139831637
• Molecular Formula: C28H28ClN7O5S2
• Molecular Weight: 642.16 g/mol
• Exact Mass: 641.13
• IUPAC Name: 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]-1-thiomorpholin-4-ylethanone
• SMILES: O=C(CC1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1ncc(-c2cccc[n+]2[O-])cn1)N1CCSCC1
• InChI: InChI=1S/C28H28ClN7O5S2/c29-21-4-5-23-19(13-21)14-25(32-23)43(40,41)34-7-8-35(22(18-34)15-26(37)33-9-11-42-12-10-33)28(38)27-30-16-20(17-31-27)24-3-1-2-6-36(24)39/h1-6,13-14,16-17,22,32H,7-12,15,18H2
• InChIKey: LMKZFDSAIDUDFO-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 146.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.16
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]-1-thiomorpholin-4-ylethanone?

The IUPAC name of 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]-1-thiomorpholin-4-ylethanone (CID 139831637) is 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]-1-thiomorpholin-4-ylethanone.

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

The canonical SMILES for 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]-1-thiomorpholin-4-ylethanone is O=C(CC1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1ncc(-c2cccc[n+]2[O-])cn1)N1CCSCC1.

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

The InChIKey is LMKZFDSAIDUDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN7O5S2/c29-21-4-5-23-19(13-21)14-25(32-23)43(40,41)34-7-8-35(22(18-34)15-26(37)33-9-11-42-12-10-33)28(38)27-30-16-20(17-31-27)24-3-1-2-6-36(24)39/h1-6,13-14,16-17,22,32H,7-12,15,18H2.

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

2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]-1-thiomorpholin-4-ylethanone has a molecular weight of 642.16 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]-1-thiomorpholin-4-ylethanone is sourced from PubChem (CID 139831637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).