1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]-4-[methylcarbamoyl(sulfino)amino]indazole

C21H25ClN4O4S — CID 70560999

IUPAC1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]-4-[methylcarbamoyl(sulfino)amino]indazole
SMILESCCC(c1ccc(Cl)cc1)(n1ncc2c(N(C(=O)NC)S(=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)13-24-26)25(31(29)30)19(27)23-4/h6-13,28H,5H2,1-4H3,(H,23,27)(H,29,30)
InChIKeyPPDLRBQHAYPIRF-UHFFFAOYSA-N
MW464.98 g/mol
LogP3.90
Rot. Bonds6

About 1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]-4-[methylcarbamoyl(sulfino)amino]indazole

1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]-4-[methylcarbamoyl(sulfino)amino]indazole (PubChem CID 70560999) has the molecular formula C21H25ClN4O4S and a molecular weight of 464.98 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]-4-[methylcarbamoyl(sulfino)amino]indazole.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]-4-[methylcarbamoyl(sulfino)amino]indazole
PubChem CID70560999
Molecular FormulaC21H25ClN4O4S
Molecular Weight464.98 g/mol
Exact Mass464.13
IUPAC Name1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]-4-[methylcarbamoyl(sulfino)amino]indazole
SMILESCCC(c1ccc(Cl)cc1)(n1ncc2c(N(C(=O)NC)S(=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)13-24-26)25(31(29)30)19(27)23-4/h6-13,28H,5H2,1-4H3,(H,23,27)(H,29,30)
InChIKeyPPDLRBQHAYPIRF-UHFFFAOYSA-N
XLogP3.90
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.98
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]-4-[methylcarbamoyl(sulfino)amino]indazole?
The IUPAC name of 1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]-4-[methylcarbamoyl(sulfino)amino]indazole (CID 70560999) is 1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]-4-[methylcarbamoyl(sulfino)amino]indazole.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]-4-[methylcarbamoyl(sulfino)amino]indazole?
The canonical SMILES for 1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]-4-[methylcarbamoyl(sulfino)amino]indazole is CCC(c1ccc(Cl)cc1)(n1ncc2c(N(C(=O)NC)S(=O)O)cccc21)C(C)(C)O.
What is the InChIKey of 1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]-4-[methylcarbamoyl(sulfino)amino]indazole?
The InChIKey is PPDLRBQHAYPIRF-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)13-24-26)25(31(29)30)19(27)23-4/h6-13,28H,5H2,1-4H3,(H,23,27)(H,29,30).
What are the key properties of 1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]-4-[methylcarbamoyl(sulfino)amino]indazole?
1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]-4-[methylcarbamoyl(sulfino)amino]indazole has a molecular weight of 464.98 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]-4-[methylcarbamoyl(sulfino)amino]indazole is sourced from PubChem (CID 70560999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).