1-(1-benzofuran-2-ylsulfonyl)-3-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]urea

C25H21Cl2FN4O4S — CID 146291870

IUPAC1-(1-benzofuran-2-ylsulfonyl)-3-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]urea
SMILESO=C(NC/C(F)=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21)NS(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C25H21Cl2FN4O4S/c26-18-9-8-17(20(27)11-18)14-32-24-16(12-30-32)5-3-6-19(24)21(28)13-29-25(33)31-37(34,35)23-10-15-4-1-2-7-22(15)36-23/h1-2,4,7-12H,3,5-6,13-14H2,(H2,29,31,33)/b21-19-
InChIKeyAMNJBUVVZSBAQX-VZCXRCSSSA-N
MW563.44 g/mol
LogP5.69
Rot. Bonds6

About 1-(1-benzofuran-2-ylsulfonyl)-3-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]urea

1-(1-benzofuran-2-ylsulfonyl)-3-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]urea (PubChem CID 146291870) has the molecular formula C25H21Cl2FN4O4S and a molecular weight of 563.44 g/mol. Its IUPAC name is 1-(1-benzofuran-2-ylsulfonyl)-3-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]urea.

Molecular Properties

Compound Name1-(1-benzofuran-2-ylsulfonyl)-3-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]urea
PubChem CID146291870
Molecular FormulaC25H21Cl2FN4O4S
Molecular Weight563.44 g/mol
Exact Mass562.06
IUPAC Name1-(1-benzofuran-2-ylsulfonyl)-3-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]urea
SMILESO=C(NC/C(F)=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21)NS(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C25H21Cl2FN4O4S/c26-18-9-8-17(20(27)11-18)14-32-24-16(12-30-32)5-3-6-19(24)21(28)13-29-25(33)31-37(34,35)23-10-15-4-1-2-7-22(15)36-23/h1-2,4,7-12H,3,5-6,13-14H2,(H2,29,31,33)/b21-19-
InChIKeyAMNJBUVVZSBAQX-VZCXRCSSSA-N
XLogP5.69
TPSA106.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.44
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(1-benzofuran-2-ylsulfonyl)-3-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-ylsulfonyl)-3-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]urea?
The IUPAC name of 1-(1-benzofuran-2-ylsulfonyl)-3-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]urea (CID 146291870) is 1-(1-benzofuran-2-ylsulfonyl)-3-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]urea.
What is the SMILES notation for 1-(1-benzofuran-2-ylsulfonyl)-3-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]urea?
The canonical SMILES for 1-(1-benzofuran-2-ylsulfonyl)-3-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]urea is O=C(NC/C(F)=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21)NS(=O)(=O)c1cc2ccccc2o1.
What is the InChIKey of 1-(1-benzofuran-2-ylsulfonyl)-3-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]urea?
The InChIKey is AMNJBUVVZSBAQX-VZCXRCSSSA-N. The full InChI is InChI=1S/C25H21Cl2FN4O4S/c26-18-9-8-17(20(27)11-18)14-32-24-16(12-30-32)5-3-6-19(24)21(28)13-29-25(33)31-37(34,35)23-10-15-4-1-2-7-22(15)36-23/h1-2,4,7-12H,3,5-6,13-14H2,(H2,29,31,33)/b21-19-.
What are the key properties of 1-(1-benzofuran-2-ylsulfonyl)-3-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]urea?
1-(1-benzofuran-2-ylsulfonyl)-3-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]urea has a molecular weight of 563.44 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-ylsulfonyl)-3-[(2Z)-2-[1-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-indazol-7-ylidene]-2-fluoroethyl]urea is sourced from PubChem (CID 146291870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).