3-[1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]indazol-4-yl]-1,1-bis(methylsulfonyl)urea

C22H27ClN4O6S2 — CID 70562035

IUPAC3-[1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]indazol-4-yl]-1,1-bis(methylsulfonyl)urea
SMILESCCC(c1ccc(Cl)cc1)(n1ncc2c(NC(=O)N(S(C)(=O)=O)S(C)(=O)=O)cccc21)C(C)(C)O
InChIInChI=1S/C22H27ClN4O6S2/c1-6-22(21(2,3)29,15-10-12-16(23)13-11-15)26-19-9-7-8-18(17(19)14-24-26)25-20(28)27(34(4,30)31)35(5,32)33/h7-14,29H,6H2,1-5H3,(H,25,28)
InChIKeyPLFRIYAUUPKQPF-UHFFFAOYSA-N
MW543.07 g/mol
LogP3.37
Rot. Bonds7

About 3-[1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]indazol-4-yl]-1,1-bis(methylsulfonyl)urea

3-[1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]indazol-4-yl]-1,1-bis(methylsulfonyl)urea (PubChem CID 70562035) has the molecular formula C22H27ClN4O6S2 and a molecular weight of 543.07 g/mol. Its IUPAC name is 3-[1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]indazol-4-yl]-1,1-bis(methylsulfonyl)urea.

Molecular Properties

Compound Name3-[1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]indazol-4-yl]-1,1-bis(methylsulfonyl)urea
PubChem CID70562035
Molecular FormulaC22H27ClN4O6S2
Molecular Weight543.07 g/mol
Exact Mass542.11
IUPAC Name3-[1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]indazol-4-yl]-1,1-bis(methylsulfonyl)urea
SMILESCCC(c1ccc(Cl)cc1)(n1ncc2c(NC(=O)N(S(C)(=O)=O)S(C)(=O)=O)cccc21)C(C)(C)O
InChIInChI=1S/C22H27ClN4O6S2/c1-6-22(21(2,3)29,15-10-12-16(23)13-11-15)26-19-9-7-8-18(17(19)14-24-26)25-20(28)27(34(4,30)31)35(5,32)33/h7-14,29H,6H2,1-5H3,(H,25,28)
InChIKeyPLFRIYAUUPKQPF-UHFFFAOYSA-N
XLogP3.37
TPSA138.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.07
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]indazol-4-yl]-1,1-bis(methylsulfonyl)urea?
The IUPAC name of 3-[1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]indazol-4-yl]-1,1-bis(methylsulfonyl)urea (CID 70562035) is 3-[1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]indazol-4-yl]-1,1-bis(methylsulfonyl)urea.
What is the SMILES notation for 3-[1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]indazol-4-yl]-1,1-bis(methylsulfonyl)urea?
The canonical SMILES for 3-[1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]indazol-4-yl]-1,1-bis(methylsulfonyl)urea is CCC(c1ccc(Cl)cc1)(n1ncc2c(NC(=O)N(S(C)(=O)=O)S(C)(=O)=O)cccc21)C(C)(C)O.
What is the InChIKey of 3-[1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]indazol-4-yl]-1,1-bis(methylsulfonyl)urea?
The InChIKey is PLFRIYAUUPKQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O6S2/c1-6-22(21(2,3)29,15-10-12-16(23)13-11-15)26-19-9-7-8-18(17(19)14-24-26)25-20(28)27(34(4,30)31)35(5,32)33/h7-14,29H,6H2,1-5H3,(H,25,28).
What are the key properties of 3-[1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]indazol-4-yl]-1,1-bis(methylsulfonyl)urea?
3-[1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]indazol-4-yl]-1,1-bis(methylsulfonyl)urea has a molecular weight of 543.07 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]indazol-4-yl]-1,1-bis(methylsulfonyl)urea is sourced from PubChem (CID 70562035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).