1-[(3-chlorophenyl)methyl]-3-naphthalen-1-ylsulfonyl-5-piperazin-1-ylindazole

C28H25ClN4O2S — CID 58016741

IUPAC1-[(3-chlorophenyl)methyl]-3-naphthalen-1-ylsulfonyl-5-piperazin-1-ylindazole
SMILESO=S(=O)(c1cccc2ccccc12)c1nn(Cc2cccc(Cl)c2)c2ccc(N3CCNCC3)cc12
InChIInChI=1S/C28H25ClN4O2S/c29-22-8-3-5-20(17-22)19-33-26-12-11-23(32-15-13-30-14-16-32)18-25(26)28(31-33)36(34,35)27-10-4-7-21-6-1-2-9-24(21)27/h1-12,17-18,30H,13-16,19H2
InChIKeyGIUKTVYWPWHWKX-UHFFFAOYSA-N
MW517.05 g/mol
LogP5.13
Rot. Bonds5

About 1-[(3-chlorophenyl)methyl]-3-naphthalen-1-ylsulfonyl-5-piperazin-1-ylindazole

1-[(3-chlorophenyl)methyl]-3-naphthalen-1-ylsulfonyl-5-piperazin-1-ylindazole (PubChem CID 58016741) has the molecular formula C28H25ClN4O2S and a molecular weight of 517.05 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-naphthalen-1-ylsulfonyl-5-piperazin-1-ylindazole.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-naphthalen-1-ylsulfonyl-5-piperazin-1-ylindazole
PubChem CID58016741
Molecular FormulaC28H25ClN4O2S
Molecular Weight517.05 g/mol
Exact Mass516.14
IUPAC Name1-[(3-chlorophenyl)methyl]-3-naphthalen-1-ylsulfonyl-5-piperazin-1-ylindazole
SMILESO=S(=O)(c1cccc2ccccc12)c1nn(Cc2cccc(Cl)c2)c2ccc(N3CCNCC3)cc12
InChIInChI=1S/C28H25ClN4O2S/c29-22-8-3-5-20(17-22)19-33-26-12-11-23(32-15-13-30-14-16-32)18-25(26)28(31-33)36(34,35)27-10-4-7-21-6-1-2-9-24(21)27/h1-12,17-18,30H,13-16,19H2
InChIKeyGIUKTVYWPWHWKX-UHFFFAOYSA-N
XLogP5.13
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.05
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[(3-chlorophenyl)methyl]-3-naphthalen-1-ylsulfonylindazole-5-carboxylate
CID 58812066
1-[(3-chlorophenyl)methyl]-5-methoxy-3-naphthalen-1-ylsulfonyl-7-(2-pyrrolidin-1-ylethoxy)indazole
CID 142760766
4-[1-[(3-chlorophenyl)methyl]-5-fluoro-3-naphthalen-1-ylsulfonylindazol-7-yl]oxybutan-2-amine
CID 68680441
3-(3-chlorophenyl)sulfonyl-5-piperazin-1-yl-1H-indole
CID 22674244
N-[(3-chlorophenyl)methyl]-4-piperazin-1-ylaniline
CID 162658647
1-[(3-fluorophenyl)methyl]-5-piperazin-1-ylbenzotriazole
CID 117099598
1-[(3-chlorophenyl)methyl]-2-(1,4-diazepan-1-yl)benzimidazole
CID 71646483
1-(6-chloronaphthalen-1-yl)sulfonylpiperazine
CID 54106854
N-[(3-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline;hydrochloride
CID 67147376
1-benzyl-7-(2-chloroethoxy)-5-fluoro-3-naphthalen-1-ylsulfonylindazole
CID 151331368
1-naphthalen-1-ylsulfonylpiperazine
CID 42626101
2-(3-chlorophenyl)sulfonyl-N-methyl-4-piperazin-1-ylaniline
CID 140652363

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-naphthalen-1-ylsulfonyl-5-piperazin-1-ylindazole?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-naphthalen-1-ylsulfonyl-5-piperazin-1-ylindazole (CID 58016741) is 1-[(3-chlorophenyl)methyl]-3-naphthalen-1-ylsulfonyl-5-piperazin-1-ylindazole.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-naphthalen-1-ylsulfonyl-5-piperazin-1-ylindazole?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-naphthalen-1-ylsulfonyl-5-piperazin-1-ylindazole is O=S(=O)(c1cccc2ccccc12)c1nn(Cc2cccc(Cl)c2)c2ccc(N3CCNCC3)cc12.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-naphthalen-1-ylsulfonyl-5-piperazin-1-ylindazole?
The InChIKey is GIUKTVYWPWHWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O2S/c29-22-8-3-5-20(17-22)19-33-26-12-11-23(32-15-13-30-14-16-32)18-25(26)28(31-33)36(34,35)27-10-4-7-21-6-1-2-9-24(21)27/h1-12,17-18,30H,13-16,19H2.
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-naphthalen-1-ylsulfonyl-5-piperazin-1-ylindazole?
1-[(3-chlorophenyl)methyl]-3-naphthalen-1-ylsulfonyl-5-piperazin-1-ylindazole has a molecular weight of 517.05 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-naphthalen-1-ylsulfonyl-5-piperazin-1-ylindazole is sourced from PubChem (CID 58016741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).