butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-thiomorpholin-4-ylpyridazin-3-yl)indol-5-yl]amino]acetate

C28H29Cl2N5O4S2 — CID 90791541

About butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-thiomorpholin-4-ylpyridazin-3-yl)indol-5-yl]amino]acetate

butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-thiomorpholin-4-ylpyridazin-3-yl)indol-5-yl]amino]acetate (PubChem CID 90791541) has the molecular formula C28H29Cl2N5O4S2 and a molecular weight of 634.61 g/mol. Its IUPAC name is butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-thiomorpholin-4-ylpyridazin-3-yl)indol-5-yl]amino]acetate.

Molecular Properties

• Compound Name: butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-thiomorpholin-4-ylpyridazin-3-yl)indol-5-yl]amino]acetate
• PubChem CID: 90791541
• Molecular Formula: C28H29Cl2N5O4S2
• Molecular Weight: 634.61 g/mol
• Exact Mass: 633.10
• IUPAC Name: butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-thiomorpholin-4-ylpyridazin-3-yl)indol-5-yl]amino]acetate
• SMILES: CCCCOC(=O)CN(c1ccc2c(ccn2-c2ccc(N3CCSCC3)nn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C28H29Cl2N5O4S2/c1-2-3-12-39-28(36)19-35(41(37,38)24-17-21(29)16-22(30)18-24)23-4-5-25-20(15-23)8-9-34(25)27-7-6-26(31-32-27)33-10-13-40-14-11-33/h4-9,15-18H,2-3,10-14,19H2,1H3
• InChIKey: IZLOYZWZIDYLLY-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 97.63 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.61
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-thiomorpholin-4-ylpyridazin-3-yl)indol-5-yl]amino]acetate?

The IUPAC name of butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-thiomorpholin-4-ylpyridazin-3-yl)indol-5-yl]amino]acetate (CID 90791541) is butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-thiomorpholin-4-ylpyridazin-3-yl)indol-5-yl]amino]acetate.

What is the SMILES notation for butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-thiomorpholin-4-ylpyridazin-3-yl)indol-5-yl]amino]acetate?

The canonical SMILES for butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-thiomorpholin-4-ylpyridazin-3-yl)indol-5-yl]amino]acetate is CCCCOC(=O)CN(c1ccc2c(ccn2-c2ccc(N3CCSCC3)nn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.

What is the InChIKey of butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-thiomorpholin-4-ylpyridazin-3-yl)indol-5-yl]amino]acetate?

The InChIKey is IZLOYZWZIDYLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N5O4S2/c1-2-3-12-39-28(36)19-35(41(37,38)24-17-21(29)16-22(30)18-24)23-4-5-25-20(15-23)8-9-34(25)27-7-6-26(31-32-27)33-10-13-40-14-11-33/h4-9,15-18H,2-3,10-14,19H2,1H3.

What are the key properties of butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-thiomorpholin-4-ylpyridazin-3-yl)indol-5-yl]amino]acetate?

butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-thiomorpholin-4-ylpyridazin-3-yl)indol-5-yl]amino]acetate has a molecular weight of 634.61 g/mol, XLogP of 5.82, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-thiomorpholin-4-ylpyridazin-3-yl)indol-5-yl]amino]acetate is sourced from PubChem (CID 90791541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).