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

C21H17Cl2F3N4O3S2 — CID 146291833

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

1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2E)-2-[1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea (PubChem CID 146291833) has the molecular formula C21H17Cl2F3N4O3S2 and a molecular weight of 565.43 g/mol. Its IUPAC name is 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2E)-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-[(2E)-2-[1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea
• PubChem CID: 146291833
• Molecular Formula: C21H17Cl2F3N4O3S2
• Molecular Weight: 565.43 g/mol
• Exact Mass: 564.01
• IUPAC Name: 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2E)-2-[1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea
• SMILES: O=C(NC/C=C1\CCCc2cnn(-c3ccc(C(F)(F)F)cc3)c21)NS(=O)(=O)c1cc(Cl)c(Cl)s1
• InChI: InChI=1S/C21H17Cl2F3N4O3S2/c22-16-10-17(34-19(16)23)35(32,33)29-20(31)27-9-8-12-2-1-3-13-11-28-30(18(12)13)15-6-4-14(5-7-15)21(24,25)26/h4-8,10-11H,1-3,9H2,(H2,27,29,31)/b12-8+
• InChIKey: WBJIGSFXIGHYLJ-XYOKQWHBSA-N
• XLogP: 5.67
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.43
LogP ≤ 5	5.67
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-[(2E)-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-[(2E)-2-[1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea (CID 146291833) is 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2E)-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-[(2E)-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-[(2E)-2-[1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea is O=C(NC/C=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-[(2E)-2-[1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea?

The InChIKey is WBJIGSFXIGHYLJ-XYOKQWHBSA-N. The full InChI is InChI=1S/C21H17Cl2F3N4O3S2/c22-16-10-17(34-19(16)23)35(32,33)29-20(31)27-9-8-12-2-1-3-13-11-28-30(18(12)13)15-6-4-14(5-7-15)21(24,25)26/h4-8,10-11H,1-3,9H2,(H2,27,29,31)/b12-8+.

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

1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2E)-2-[1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea has a molecular weight of 565.43 g/mol, XLogP of 5.67, 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-[(2E)-2-[1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea is sourced from PubChem (CID 146291833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).