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

C21H25ClN4O4S — CID 70560995

IUPAC1-[1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]indazol-4-yl]-3-methylsulfonylurea
SMILESCCC(c1ccc(Cl)cc1)(n1ncc2c(NC(=O)NS(C)(=O)=O)cccc21)C(C)(C)O
InChIInChI=1S/C21H25ClN4O4S/c1-5-21(20(2,3)28,14-9-11-15(22)12-10-14)26-18-8-6-7-17(16(18)13-23-26)24-19(27)25-31(4,29)30/h6-13,28H,5H2,1-4H3,(H2,24,25,27)
InChIKeySHIPWMSSVUHKSG-UHFFFAOYSA-N
MW464.98 g/mol
LogP3.70
Rot. Bonds6

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

1-[1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]indazol-4-yl]-3-methylsulfonylurea (PubChem CID 70560995) has the molecular formula C21H25ClN4O4S and a molecular weight of 464.98 g/mol. Its IUPAC name is 1-[1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]indazol-4-yl]-3-methylsulfonylurea.

Molecular Properties

Compound Name1-[1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]indazol-4-yl]-3-methylsulfonylurea
PubChem CID70560995
Molecular FormulaC21H25ClN4O4S
Molecular Weight464.98 g/mol
Exact Mass464.13
IUPAC Name1-[1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]indazol-4-yl]-3-methylsulfonylurea
SMILESCCC(c1ccc(Cl)cc1)(n1ncc2c(NC(=O)NS(C)(=O)=O)cccc21)C(C)(C)O
InChIInChI=1S/C21H25ClN4O4S/c1-5-21(20(2,3)28,14-9-11-15(22)12-10-14)26-18-8-6-7-17(16(18)13-23-26)24-19(27)25-31(4,29)30/h6-13,28H,5H2,1-4H3,(H2,24,25,27)
InChIKeySHIPWMSSVUHKSG-UHFFFAOYSA-N
XLogP3.70
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.98
LogP ≤ 53.70
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-hydroxy-2-methylpentan-3-yl]indazol-4-yl]-3-methylsulfonylurea?
The IUPAC name of 1-[1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]indazol-4-yl]-3-methylsulfonylurea (CID 70560995) is 1-[1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]indazol-4-yl]-3-methylsulfonylurea.
What is the SMILES notation for 1-[1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]indazol-4-yl]-3-methylsulfonylurea?
The canonical SMILES for 1-[1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]indazol-4-yl]-3-methylsulfonylurea is CCC(c1ccc(Cl)cc1)(n1ncc2c(NC(=O)NS(C)(=O)=O)cccc21)C(C)(C)O.
What is the InChIKey of 1-[1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]indazol-4-yl]-3-methylsulfonylurea?
The InChIKey is SHIPWMSSVUHKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O4S/c1-5-21(20(2,3)28,14-9-11-15(22)12-10-14)26-18-8-6-7-17(16(18)13-23-26)24-19(27)25-31(4,29)30/h6-13,28H,5H2,1-4H3,(H2,24,25,27).
What are the key properties of 1-[1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]indazol-4-yl]-3-methylsulfonylurea?
1-[1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]indazol-4-yl]-3-methylsulfonylurea has a molecular weight of 464.98 g/mol, XLogP of 3.70, 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-hydroxy-2-methylpentan-3-yl]indazol-4-yl]-3-methylsulfonylurea is sourced from PubChem (CID 70560995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).