3-[4-[5,6-dichloro-3-(2-chlorophenyl)-3-(1,4-diazabicyclo[3.2.2]nonan-4-ylamino)-2-oxoindol-1-yl]sulfonylphenyl]-1,1-diethylurea

C32H35Cl3N6O4S — CID 141247781

About 3-[4-[5,6-dichloro-3-(2-chlorophenyl)-3-(1,4-diazabicyclo[3.2.2]nonan-4-ylamino)-2-oxoindol-1-yl]sulfonylphenyl]-1,1-diethylurea

3-[4-[5,6-dichloro-3-(2-chlorophenyl)-3-(1,4-diazabicyclo[3.2.2]nonan-4-ylamino)-2-oxoindol-1-yl]sulfonylphenyl]-1,1-diethylurea (PubChem CID 141247781) has the molecular formula C32H35Cl3N6O4S and a molecular weight of 706.10 g/mol. Its IUPAC name is 3-[4-[5,6-dichloro-3-(2-chlorophenyl)-3-(1,4-diazabicyclo[3.2.2]nonan-4-ylamino)-2-oxoindol-1-yl]sulfonylphenyl]-1,1-diethylurea.

Molecular Properties

• Compound Name: 3-[4-[5,6-dichloro-3-(2-chlorophenyl)-3-(1,4-diazabicyclo[3.2.2]nonan-4-ylamino)-2-oxoindol-1-yl]sulfonylphenyl]-1,1-diethylurea
• PubChem CID: 141247781
• Molecular Formula: C32H35Cl3N6O4S
• Molecular Weight: 706.10 g/mol
• Exact Mass: 704.15
• IUPAC Name: 3-[4-[5,6-dichloro-3-(2-chlorophenyl)-3-(1,4-diazabicyclo[3.2.2]nonan-4-ylamino)-2-oxoindol-1-yl]sulfonylphenyl]-1,1-diethylurea
• SMILES: CCN(CC)C(=O)Nc1ccc(S(=O)(=O)N2C(=O)C(NN3CCN4CCC3CC4)(c3ccccc3Cl)c3cc(Cl)c(Cl)cc32)cc1
• InChI: InChI=1S/C32H35Cl3N6O4S/c1-3-39(4-2)31(43)36-21-9-11-23(12-10-21)46(44,45)41-29-20-28(35)27(34)19-25(29)32(30(41)42,24-7-5-6-8-26(24)33)37-40-18-17-38-15-13-22(40)14-16-38/h5-12,19-20,22,37H,3-4,13-18H2,1-2H3,(H,36,43)
• InChIKey: NQHLDSPQFPRMGA-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 105.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.10
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5,6-dichloro-3-(2-chlorophenyl)-3-(1,4-diazabicyclo[3.2.2]nonan-4-ylamino)-2-oxoindol-1-yl]sulfonylphenyl]-1,1-diethylurea?

The IUPAC name of 3-[4-[5,6-dichloro-3-(2-chlorophenyl)-3-(1,4-diazabicyclo[3.2.2]nonan-4-ylamino)-2-oxoindol-1-yl]sulfonylphenyl]-1,1-diethylurea (CID 141247781) is 3-[4-[5,6-dichloro-3-(2-chlorophenyl)-3-(1,4-diazabicyclo[3.2.2]nonan-4-ylamino)-2-oxoindol-1-yl]sulfonylphenyl]-1,1-diethylurea.

What is the SMILES notation for 3-[4-[5,6-dichloro-3-(2-chlorophenyl)-3-(1,4-diazabicyclo[3.2.2]nonan-4-ylamino)-2-oxoindol-1-yl]sulfonylphenyl]-1,1-diethylurea?

The canonical SMILES for 3-[4-[5,6-dichloro-3-(2-chlorophenyl)-3-(1,4-diazabicyclo[3.2.2]nonan-4-ylamino)-2-oxoindol-1-yl]sulfonylphenyl]-1,1-diethylurea is CCN(CC)C(=O)Nc1ccc(S(=O)(=O)N2C(=O)C(NN3CCN4CCC3CC4)(c3ccccc3Cl)c3cc(Cl)c(Cl)cc32)cc1.

What is the InChIKey of 3-[4-[5,6-dichloro-3-(2-chlorophenyl)-3-(1,4-diazabicyclo[3.2.2]nonan-4-ylamino)-2-oxoindol-1-yl]sulfonylphenyl]-1,1-diethylurea?

The InChIKey is NQHLDSPQFPRMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35Cl3N6O4S/c1-3-39(4-2)31(43)36-21-9-11-23(12-10-21)46(44,45)41-29-20-28(35)27(34)19-25(29)32(30(41)42,24-7-5-6-8-26(24)33)37-40-18-17-38-15-13-22(40)14-16-38/h5-12,19-20,22,37H,3-4,13-18H2,1-2H3,(H,36,43).

What are the key properties of 3-[4-[5,6-dichloro-3-(2-chlorophenyl)-3-(1,4-diazabicyclo[3.2.2]nonan-4-ylamino)-2-oxoindol-1-yl]sulfonylphenyl]-1,1-diethylurea?

3-[4-[5,6-dichloro-3-(2-chlorophenyl)-3-(1,4-diazabicyclo[3.2.2]nonan-4-ylamino)-2-oxoindol-1-yl]sulfonylphenyl]-1,1-diethylurea has a molecular weight of 706.10 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5,6-dichloro-3-(2-chlorophenyl)-3-(1,4-diazabicyclo[3.2.2]nonan-4-ylamino)-2-oxoindol-1-yl]sulfonylphenyl]-1,1-diethylurea is sourced from PubChem (CID 141247781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).