1-(2,3-dichlorophenyl)sulfonyl-3-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]urea

C34H33Cl2N3O6S — CID 25019695

IUPAC1-(2,3-dichlorophenyl)sulfonyl-3-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]urea
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4cccc(Cl)c4Cl)CC3)cc1C)C2
InChIInChI=1S/C34H33Cl2N3O6S/c1-4-44-30-22-9-6-7-10-23(22)31(45-5-2)28-24(30)19-39(32(28)40)26-14-13-21(17-20(26)3)18-34(15-16-34)37-33(41)38-46(42,43)27-12-8-11-25(35)29(27)36/h6-14,17H,4-5,15-16,18-19H2,1-3H3,(H2,37,38,41)
InChIKeyUCVTWXSYIUJCNM-UHFFFAOYSA-N
MW682.63 g/mol
LogP7.18
Rot. Bonds10

About 1-(2,3-dichlorophenyl)sulfonyl-3-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]urea

1-(2,3-dichlorophenyl)sulfonyl-3-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]urea (PubChem CID 25019695) has the molecular formula C34H33Cl2N3O6S and a molecular weight of 682.63 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)sulfonyl-3-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]urea.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)sulfonyl-3-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]urea
PubChem CID25019695
Molecular FormulaC34H33Cl2N3O6S
Molecular Weight682.63 g/mol
Exact Mass681.15
IUPAC Name1-(2,3-dichlorophenyl)sulfonyl-3-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]urea
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4cccc(Cl)c4Cl)CC3)cc1C)C2
InChIInChI=1S/C34H33Cl2N3O6S/c1-4-44-30-22-9-6-7-10-23(22)31(45-5-2)28-24(30)19-39(32(28)40)26-14-13-21(17-20(26)3)18-34(15-16-34)37-33(41)38-46(42,43)27-12-8-11-25(35)29(27)36/h6-14,17H,4-5,15-16,18-19H2,1-3H3,(H2,37,38,41)
InChIKeyUCVTWXSYIUJCNM-UHFFFAOYSA-N
XLogP7.18
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.63
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)sulfonyl-3-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]urea?
The IUPAC name of 1-(2,3-dichlorophenyl)sulfonyl-3-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]urea (CID 25019695) is 1-(2,3-dichlorophenyl)sulfonyl-3-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]urea.
What is the SMILES notation for 1-(2,3-dichlorophenyl)sulfonyl-3-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]urea?
The canonical SMILES for 1-(2,3-dichlorophenyl)sulfonyl-3-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]urea is CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4cccc(Cl)c4Cl)CC3)cc1C)C2.
What is the InChIKey of 1-(2,3-dichlorophenyl)sulfonyl-3-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]urea?
The InChIKey is UCVTWXSYIUJCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33Cl2N3O6S/c1-4-44-30-22-9-6-7-10-23(22)31(45-5-2)28-24(30)19-39(32(28)40)26-14-13-21(17-20(26)3)18-34(15-16-34)37-33(41)38-46(42,43)27-12-8-11-25(35)29(27)36/h6-14,17H,4-5,15-16,18-19H2,1-3H3,(H2,37,38,41).
What are the key properties of 1-(2,3-dichlorophenyl)sulfonyl-3-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]urea?
1-(2,3-dichlorophenyl)sulfonyl-3-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]urea has a molecular weight of 682.63 g/mol, XLogP of 7.18, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)sulfonyl-3-[1-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]methyl]cyclopropyl]urea is sourced from PubChem (CID 25019695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).