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

C27H29ClFN5O3S — CID 166708588

IUPAC1-(4-chlorophenyl)sulfonyl-3-[2-[1-[1-(4-fluorophenyl)piperidin-4-yl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea
SMILESO=C(NCC=C1CCCc2cnn(C3CCN(c4ccc(F)cc4)CC3)c21)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H29ClFN5O3S/c28-21-4-10-25(11-5-21)38(36,37)32-27(35)30-15-12-19-2-1-3-20-18-31-34(26(19)20)24-13-16-33(17-14-24)23-8-6-22(29)7-9-23/h4-12,18,24H,1-3,13-17H2,(H2,30,32,35)
InChIKeyKSTJQULBAIBACL-UHFFFAOYSA-N
MW558.08 g/mol
LogP4.92
Rot. Bonds6

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

1-(4-chlorophenyl)sulfonyl-3-[2-[1-[1-(4-fluorophenyl)piperidin-4-yl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea (PubChem CID 166708588) has the molecular formula C27H29ClFN5O3S and a molecular weight of 558.08 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-3-[2-[1-[1-(4-fluorophenyl)piperidin-4-yl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-3-[2-[1-[1-(4-fluorophenyl)piperidin-4-yl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea
PubChem CID166708588
Molecular FormulaC27H29ClFN5O3S
Molecular Weight558.08 g/mol
Exact Mass557.17
IUPAC Name1-(4-chlorophenyl)sulfonyl-3-[2-[1-[1-(4-fluorophenyl)piperidin-4-yl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea
SMILESO=C(NCC=C1CCCc2cnn(C3CCN(c4ccc(F)cc4)CC3)c21)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H29ClFN5O3S/c28-21-4-10-25(11-5-21)38(36,37)32-27(35)30-15-12-19-2-1-3-20-18-31-34(26(19)20)24-13-16-33(17-14-24)23-8-6-22(29)7-9-23/h4-12,18,24H,1-3,13-17H2,(H2,30,32,35)
InChIKeyKSTJQULBAIBACL-UHFFFAOYSA-N
XLogP4.92
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.08
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-3-[2-[1-[1-(4-fluorophenyl)piperidin-4-yl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-3-[2-[1-[1-(4-fluorophenyl)piperidin-4-yl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea (CID 166708588) is 1-(4-chlorophenyl)sulfonyl-3-[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-chlorophenyl)sulfonyl-3-[2-[1-[1-(4-fluorophenyl)piperidin-4-yl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-3-[2-[1-[1-(4-fluorophenyl)piperidin-4-yl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea is O=C(NCC=C1CCCc2cnn(C3CCN(c4ccc(F)cc4)CC3)c21)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-3-[2-[1-[1-(4-fluorophenyl)piperidin-4-yl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea?
The InChIKey is KSTJQULBAIBACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN5O3S/c28-21-4-10-25(11-5-21)38(36,37)32-27(35)30-15-12-19-2-1-3-20-18-31-34(26(19)20)24-13-16-33(17-14-24)23-8-6-22(29)7-9-23/h4-12,18,24H,1-3,13-17H2,(H2,30,32,35).
What are the key properties of 1-(4-chlorophenyl)sulfonyl-3-[2-[1-[1-(4-fluorophenyl)piperidin-4-yl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea?
1-(4-chlorophenyl)sulfonyl-3-[2-[1-[1-(4-fluorophenyl)piperidin-4-yl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea has a molecular weight of 558.08 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-3-[2-[1-[1-(4-fluorophenyl)piperidin-4-yl]-5,6-dihydro-4H-indazol-7-ylidene]ethyl]urea is sourced from PubChem (CID 166708588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).