1-[1-[3-(4-chlorophenyl)-2-hydroxypentan-3-yl]indazol-4-yl]-3-methylsulfonylurea

C20H23ClN4O4S — CID 70561414

IUPAC1-[1-[3-(4-chlorophenyl)-2-hydroxypentan-3-yl]indazol-4-yl]-3-methylsulfonylurea
SMILESCCC(c1ccc(Cl)cc1)(C(C)O)n1ncc2c(NC(=O)NS(C)(=O)=O)cccc21
InChIInChI=1S/C20H23ClN4O4S/c1-4-20(13(2)26,14-8-10-15(21)11-9-14)25-18-7-5-6-17(16(18)12-22-25)23-19(27)24-30(3,28)29/h5-13,26H,4H2,1-3H3,(H2,23,24,27)
InChIKeyJMAOZMJNGKXOIX-UHFFFAOYSA-N
MW450.95 g/mol
LogP3.31
Rot. Bonds6

About 1-[1-[3-(4-chlorophenyl)-2-hydroxypentan-3-yl]indazol-4-yl]-3-methylsulfonylurea

1-[1-[3-(4-chlorophenyl)-2-hydroxypentan-3-yl]indazol-4-yl]-3-methylsulfonylurea (PubChem CID 70561414) has the molecular formula C20H23ClN4O4S and a molecular weight of 450.95 g/mol. Its IUPAC name is 1-[1-[3-(4-chlorophenyl)-2-hydroxypentan-3-yl]indazol-4-yl]-3-methylsulfonylurea.

Molecular Properties

Compound Name1-[1-[3-(4-chlorophenyl)-2-hydroxypentan-3-yl]indazol-4-yl]-3-methylsulfonylurea
PubChem CID70561414
Molecular FormulaC20H23ClN4O4S
Molecular Weight450.95 g/mol
Exact Mass450.11
IUPAC Name1-[1-[3-(4-chlorophenyl)-2-hydroxypentan-3-yl]indazol-4-yl]-3-methylsulfonylurea
SMILESCCC(c1ccc(Cl)cc1)(C(C)O)n1ncc2c(NC(=O)NS(C)(=O)=O)cccc21
InChIInChI=1S/C20H23ClN4O4S/c1-4-20(13(2)26,14-8-10-15(21)11-9-14)25-18-7-5-6-17(16(18)12-22-25)23-19(27)24-30(3,28)29/h5-13,26H,4H2,1-3H3,(H2,23,24,27)
InChIKeyJMAOZMJNGKXOIX-UHFFFAOYSA-N
XLogP3.31
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.95
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(4-chlorophenyl)-2-hydroxypentan-3-yl]indazol-4-yl]-3-methylsulfonylurea?
The IUPAC name of 1-[1-[3-(4-chlorophenyl)-2-hydroxypentan-3-yl]indazol-4-yl]-3-methylsulfonylurea (CID 70561414) is 1-[1-[3-(4-chlorophenyl)-2-hydroxypentan-3-yl]indazol-4-yl]-3-methylsulfonylurea.
What is the SMILES notation for 1-[1-[3-(4-chlorophenyl)-2-hydroxypentan-3-yl]indazol-4-yl]-3-methylsulfonylurea?
The canonical SMILES for 1-[1-[3-(4-chlorophenyl)-2-hydroxypentan-3-yl]indazol-4-yl]-3-methylsulfonylurea is CCC(c1ccc(Cl)cc1)(C(C)O)n1ncc2c(NC(=O)NS(C)(=O)=O)cccc21.
What is the InChIKey of 1-[1-[3-(4-chlorophenyl)-2-hydroxypentan-3-yl]indazol-4-yl]-3-methylsulfonylurea?
The InChIKey is JMAOZMJNGKXOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O4S/c1-4-20(13(2)26,14-8-10-15(21)11-9-14)25-18-7-5-6-17(16(18)12-22-25)23-19(27)24-30(3,28)29/h5-13,26H,4H2,1-3H3,(H2,23,24,27).
What are the key properties of 1-[1-[3-(4-chlorophenyl)-2-hydroxypentan-3-yl]indazol-4-yl]-3-methylsulfonylurea?
1-[1-[3-(4-chlorophenyl)-2-hydroxypentan-3-yl]indazol-4-yl]-3-methylsulfonylurea has a molecular weight of 450.95 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(4-chlorophenyl)-2-hydroxypentan-3-yl]indazol-4-yl]-3-methylsulfonylurea is sourced from PubChem (CID 70561414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).