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

C25H26Cl2FN5O3S2 — CID 146293857

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

1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2E)-2-[1-[1-(4-fluorophenyl)piperidin-4-yl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea (PubChem CID 146293857) has the molecular formula C25H26Cl2FN5O3S2 and a molecular weight of 598.55 g/mol. Its IUPAC name is 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2E)-2-[1-[1-(4-fluorophenyl)piperidin-4-yl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea.

Molecular Properties

• Compound Name: 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2E)-2-[1-[1-(4-fluorophenyl)piperidin-4-yl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea
• PubChem CID: 146293857
• Molecular Formula: C25H26Cl2FN5O3S2
• Molecular Weight: 598.55 g/mol
• Exact Mass: 597.08
• IUPAC Name: 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2E)-2-[1-[1-(4-fluorophenyl)piperidin-4-yl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea
• SMILES: O=C(NC/C=C1\CCCc2cnn(C3CCN(c4ccc(F)cc4)CC3)c21)NS(=O)(=O)c1cc(Cl)c(Cl)s1
• InChI: InChI=1S/C25H26Cl2FN5O3S2/c26-21-14-22(37-24(21)27)38(35,36)31-25(34)29-11-8-16-2-1-3-17-15-30-33(23(16)17)20-9-12-32(13-10-20)19-6-4-18(28)5-7-19/h4-8,14-15,20H,1-3,9-13H2,(H2,29,31,34)/b16-8+
• InChIKey: ILPXBLLFWSQTCF-LZYBPNLTSA-N
• XLogP: 5.64
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.55
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2E)-2-[1-[1-(4-fluorophenyl)piperidin-4-yl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea?

The IUPAC name of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2E)-2-[1-[1-(4-fluorophenyl)piperidin-4-yl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea (CID 146293857) is 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2E)-2-[1-[1-(4-fluorophenyl)piperidin-4-yl]-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-[1-(4-fluorophenyl)piperidin-4-yl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea?

The canonical SMILES for 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2E)-2-[1-[1-(4-fluorophenyl)piperidin-4-yl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea is O=C(NC/C=C1\CCCc2cnn(C3CCN(c4ccc(F)cc4)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-[1-(4-fluorophenyl)piperidin-4-yl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea?

The InChIKey is ILPXBLLFWSQTCF-LZYBPNLTSA-N. The full InChI is InChI=1S/C25H26Cl2FN5O3S2/c26-21-14-22(37-24(21)27)38(35,36)31-25(34)29-11-8-16-2-1-3-17-15-30-33(23(16)17)20-9-12-32(13-10-20)19-6-4-18(28)5-7-19/h4-8,14-15,20H,1-3,9-13H2,(H2,29,31,34)/b16-8+.

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

1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2E)-2-[1-[1-(4-fluorophenyl)piperidin-4-yl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea has a molecular weight of 598.55 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[(2E)-2-[1-[1-(4-fluorophenyl)piperidin-4-yl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea is sourced from PubChem (CID 146293857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).