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

C21H16Cl2F4N4O3S2 — CID 146293714

About 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[1-[4-(trifluoromethyl)phenyl]-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]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea (PubChem CID 146293714) has the molecular formula C21H16Cl2F4N4O3S2 and a molecular weight of 583.42 g/mol. Its IUPAC name is 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[1-[4-(trifluoromethyl)phenyl]-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]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea
• PubChem CID: 146293714
• Molecular Formula: C21H16Cl2F4N4O3S2
• Molecular Weight: 583.42 g/mol
• Exact Mass: 582.00
• IUPAC Name: 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea
• SMILES: O=C(NC/C(F)=C1\CCCc2cnn(-c3ccc(C(F)(F)F)cc3)c21)NS(=O)(=O)c1cc(Cl)c(Cl)s1
• InChI: InChI=1S/C21H16Cl2F4N4O3S2/c22-15-8-17(35-19(15)23)36(33,34)30-20(32)28-10-16(24)14-3-1-2-11-9-29-31(18(11)14)13-6-4-12(5-7-13)21(25,26)27/h4-9H,1-3,10H2,(H2,28,30,32)/b16-14-
• InChIKey: VAEWFQCITXBDBC-PEZBUJJGSA-N
• XLogP: 5.96
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.42
LogP ≤ 5	5.96
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]-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]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea (CID 146293714) is 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[1-[4-(trifluoromethyl)phenyl]-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]-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]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea is O=C(NC/C(F)=C1\CCCc2cnn(-c3ccc(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]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea?

The InChIKey is VAEWFQCITXBDBC-PEZBUJJGSA-N. The full InChI is InChI=1S/C21H16Cl2F4N4O3S2/c22-15-8-17(35-19(15)23)36(33,34)30-20(32)28-10-16(24)14-3-1-2-11-9-29-31(18(11)14)13-6-4-12(5-7-13)21(25,26)27/h4-9H,1-3,10H2,(H2,28,30,32)/b16-14-.

What are the key properties of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2Z)-2-fluoro-2-[1-[4-(trifluoromethyl)phenyl]-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]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea has a molecular weight of 583.42 g/mol, XLogP of 5.96, 5 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]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea is sourced from PubChem (CID 146293714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).