3-naphthalen-1-ylsulfonyl-5-(piperazin-1-ylmethyl)-2H-indazole;hydrochloride

C22H23ClN4O2S — CID 53323401

IUPAC3-naphthalen-1-ylsulfonyl-5-(piperazin-1-ylmethyl)-2H-indazole;hydrochloride
SMILESCl.O=S(=O)(c1cccc2ccccc12)c1[nH]nc2ccc(CN3CCNCC3)cc12
InChIInChI=1S/C22H22N4O2S.ClH/c27-29(28,21-7-3-5-17-4-1-2-6-18(17)21)22-19-14-16(8-9-20(19)24-25-22)15-26-12-10-23-11-13-26;/h1-9,14,23H,10-13,15H2,(H,24,25);1H
InChIKeyTWRVIRMFZIJOOW-UHFFFAOYSA-N
MW442.97 g/mol
LogP3.38
Rot. Bonds4

About 3-naphthalen-1-ylsulfonyl-5-(piperazin-1-ylmethyl)-2H-indazole;hydrochloride

3-naphthalen-1-ylsulfonyl-5-(piperazin-1-ylmethyl)-2H-indazole;hydrochloride (PubChem CID 53323401) has the molecular formula C22H23ClN4O2S and a molecular weight of 442.97 g/mol. Its IUPAC name is 3-naphthalen-1-ylsulfonyl-5-(piperazin-1-ylmethyl)-2H-indazole;hydrochloride.

Molecular Properties

Compound Name3-naphthalen-1-ylsulfonyl-5-(piperazin-1-ylmethyl)-2H-indazole;hydrochloride
PubChem CID53323401
Molecular FormulaC22H23ClN4O2S
Molecular Weight442.97 g/mol
Exact Mass442.12
IUPAC Name3-naphthalen-1-ylsulfonyl-5-(piperazin-1-ylmethyl)-2H-indazole;hydrochloride
SMILESCl.O=S(=O)(c1cccc2ccccc12)c1[nH]nc2ccc(CN3CCNCC3)cc12
InChIInChI=1S/C22H22N4O2S.ClH/c27-29(28,21-7-3-5-17-4-1-2-6-18(17)21)22-19-14-16(8-9-20(19)24-25-22)15-26-12-10-23-11-13-26;/h1-9,14,23H,10-13,15H2,(H,24,25);1H
InChIKeyTWRVIRMFZIJOOW-UHFFFAOYSA-N
XLogP3.38
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-1-ylsulfonyl-5-(piperazin-1-ylmethyl)-2H-indazole;hydrochloride?
The IUPAC name of 3-naphthalen-1-ylsulfonyl-5-(piperazin-1-ylmethyl)-2H-indazole;hydrochloride (CID 53323401) is 3-naphthalen-1-ylsulfonyl-5-(piperazin-1-ylmethyl)-2H-indazole;hydrochloride.
What is the SMILES notation for 3-naphthalen-1-ylsulfonyl-5-(piperazin-1-ylmethyl)-2H-indazole;hydrochloride?
The canonical SMILES for 3-naphthalen-1-ylsulfonyl-5-(piperazin-1-ylmethyl)-2H-indazole;hydrochloride is Cl.O=S(=O)(c1cccc2ccccc12)c1[nH]nc2ccc(CN3CCNCC3)cc12.
What is the InChIKey of 3-naphthalen-1-ylsulfonyl-5-(piperazin-1-ylmethyl)-2H-indazole;hydrochloride?
The InChIKey is TWRVIRMFZIJOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S.ClH/c27-29(28,21-7-3-5-17-4-1-2-6-18(17)21)22-19-14-16(8-9-20(19)24-25-22)15-26-12-10-23-11-13-26;/h1-9,14,23H,10-13,15H2,(H,24,25);1H.
What are the key properties of 3-naphthalen-1-ylsulfonyl-5-(piperazin-1-ylmethyl)-2H-indazole;hydrochloride?
3-naphthalen-1-ylsulfonyl-5-(piperazin-1-ylmethyl)-2H-indazole;hydrochloride has a molecular weight of 442.97 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-1-ylsulfonyl-5-(piperazin-1-ylmethyl)-2H-indazole;hydrochloride is sourced from PubChem (CID 53323401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).