1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[1-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea

C22H18Cl2F4N4O3S2 — CID 146291850

About 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[1-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea

1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[1-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea (PubChem CID 146291850) has the molecular formula C22H18Cl2F4N4O3S2 and a molecular weight of 597.44 g/mol. Its IUPAC name is 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[1-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea.

Molecular Properties

• Compound Name: 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[1-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea
• PubChem CID: 146291850
• Molecular Formula: C22H18Cl2F4N4O3S2
• Molecular Weight: 597.44 g/mol
• Exact Mass: 596.01
• IUPAC Name: 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[1-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea
• SMILES: O=C(NC/C(F)=C1\CCCc2cnn(Cc3ccc(C(F)(F)F)cc3)c21)NS(=O)(=O)c1cc(Cl)c(Cl)s1
• InChI: InChI=1S/C22H18Cl2F4N4O3S2/c23-16-8-18(36-20(16)24)37(34,35)31-21(33)29-10-17(25)15-3-1-2-13-9-30-32(19(13)15)11-12-4-6-14(7-5-12)22(26,27)28/h4-9H,1-3,10-11H2,(H2,29,31,33)/b17-15-
• InChIKey: DFKICTCSFWHWMW-ICFOKQHNSA-N
• XLogP: 6.02
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.44
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[1-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea?

The IUPAC name of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[1-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea (CID 146291850) is 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[1-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea.

What is the SMILES notation for 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[1-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea?

The canonical SMILES for 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[1-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea is O=C(NC/C(F)=C1\CCCc2cnn(Cc3ccc(C(F)(F)F)cc3)c21)NS(=O)(=O)c1cc(Cl)c(Cl)s1.

What is the InChIKey of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[1-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea?

The InChIKey is DFKICTCSFWHWMW-ICFOKQHNSA-N. The full InChI is InChI=1S/C22H18Cl2F4N4O3S2/c23-16-8-18(36-20(16)24)37(34,35)31-21(33)29-10-17(25)15-3-1-2-13-9-30-32(19(13)15)11-12-4-6-14(7-5-12)22(26,27)28/h4-9H,1-3,10-11H2,(H2,29,31,33)/b17-15-.

What are the key properties of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[1-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea?

1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[1-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea has a molecular weight of 597.44 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[1-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea is sourced from PubChem (CID 146291850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).