1-[1-[[3-(methylsulfonylmethyl)phenyl]methyl]piperidin-3-yl]indazol-5-amine

C21H26N4O2S — CID 68816398

IUPAC1-[1-[[3-(methylsulfonylmethyl)phenyl]methyl]piperidin-3-yl]indazol-5-amine
SMILESCS(=O)(=O)Cc1cccc(CN2CCCC(n3ncc4cc(N)ccc43)C2)c1
InChIInChI=1S/C21H26N4O2S/c1-28(26,27)15-17-5-2-4-16(10-17)13-24-9-3-6-20(14-24)25-21-8-7-19(22)11-18(21)12-23-25/h2,4-5,7-8,10-12,20H,3,6,9,13-15,22H2,1H3
InChIKeyVBVWJMLSWPPWQM-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.00
Rot. Bonds5

About 1-[1-[[3-(methylsulfonylmethyl)phenyl]methyl]piperidin-3-yl]indazol-5-amine

1-[1-[[3-(methylsulfonylmethyl)phenyl]methyl]piperidin-3-yl]indazol-5-amine (PubChem CID 68816398) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 1-[1-[[3-(methylsulfonylmethyl)phenyl]methyl]piperidin-3-yl]indazol-5-amine.

Molecular Properties

Compound Name1-[1-[[3-(methylsulfonylmethyl)phenyl]methyl]piperidin-3-yl]indazol-5-amine
PubChem CID68816398
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name1-[1-[[3-(methylsulfonylmethyl)phenyl]methyl]piperidin-3-yl]indazol-5-amine
SMILESCS(=O)(=O)Cc1cccc(CN2CCCC(n3ncc4cc(N)ccc43)C2)c1
InChIInChI=1S/C21H26N4O2S/c1-28(26,27)15-17-5-2-4-16(10-17)13-24-9-3-6-20(14-24)25-21-8-7-19(22)11-18(21)12-23-25/h2,4-5,7-8,10-12,20H,3,6,9,13-15,22H2,1H3
InChIKeyVBVWJMLSWPPWQM-UHFFFAOYSA-N
XLogP3.00
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3-(methylsulfonylmethyl)phenyl]methyl]piperidin-3-yl]indazol-5-amine?
The IUPAC name of 1-[1-[[3-(methylsulfonylmethyl)phenyl]methyl]piperidin-3-yl]indazol-5-amine (CID 68816398) is 1-[1-[[3-(methylsulfonylmethyl)phenyl]methyl]piperidin-3-yl]indazol-5-amine.
What is the SMILES notation for 1-[1-[[3-(methylsulfonylmethyl)phenyl]methyl]piperidin-3-yl]indazol-5-amine?
The canonical SMILES for 1-[1-[[3-(methylsulfonylmethyl)phenyl]methyl]piperidin-3-yl]indazol-5-amine is CS(=O)(=O)Cc1cccc(CN2CCCC(n3ncc4cc(N)ccc43)C2)c1.
What is the InChIKey of 1-[1-[[3-(methylsulfonylmethyl)phenyl]methyl]piperidin-3-yl]indazol-5-amine?
The InChIKey is VBVWJMLSWPPWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-28(26,27)15-17-5-2-4-16(10-17)13-24-9-3-6-20(14-24)25-21-8-7-19(22)11-18(21)12-23-25/h2,4-5,7-8,10-12,20H,3,6,9,13-15,22H2,1H3.
What are the key properties of 1-[1-[[3-(methylsulfonylmethyl)phenyl]methyl]piperidin-3-yl]indazol-5-amine?
1-[1-[[3-(methylsulfonylmethyl)phenyl]methyl]piperidin-3-yl]indazol-5-amine has a molecular weight of 398.53 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[3-(methylsulfonylmethyl)phenyl]methyl]piperidin-3-yl]indazol-5-amine is sourced from PubChem (CID 68816398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).