1-benzyl-4-(4-nitrophenyl)piperazine;5-(4-benzylpiperazin-1-yl)-3-(3-fluorophenyl)sulfonyl-2H-indazole;1-fluoro-3-methylbenzene;methane;hydrochloride

C50H58ClF2N7O4S — CID 159153511

IUPAC1-benzyl-4-(4-nitrophenyl)piperazine;5-(4-benzylpiperazin-1-yl)-3-(3-fluorophenyl)sulfonyl-2H-indazole;1-fluoro-3-methylbenzene;methane;hydrochloride
SMILESC.C.Cc1cccc(F)c1.Cl.O=S(=O)(c1cccc(F)c1)c1[nH]nc2ccc(N3CCN(Cc4ccccc4)CC3)cc12.O=[N+]([O-])c1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H23FN4O2S.C17H19N3O2.C7H7F.2CH4.ClH/c25-19-7-4-8-21(15-19)32(30,31)24-22-16-20(9-10-23(22)26-27-24)29-13-11-28(12-14-29)17-18-5-2-1-3-6-18;21-20(22)17-8-6-16(7-9-17)19-12-10-18(11-13-19)14-15-4-2-1-3-5-15;1-6-3-2-4-7(8)5-6;;;/h1-10,15-16H,11-14,17H2,(H,26,27);1-9H,10-14H2;2-5H,1H3;2*1H4;1H
InChIKeyOFTOOELZNKOAEN-UHFFFAOYSA-N
MW926.58 g/mol
LogP10.60
Rot. Bonds9

About 1-benzyl-4-(4-nitrophenyl)piperazine;5-(4-benzylpiperazin-1-yl)-3-(3-fluorophenyl)sulfonyl-2H-indazole;1-fluoro-3-methylbenzene;methane;hydrochloride

1-benzyl-4-(4-nitrophenyl)piperazine;5-(4-benzylpiperazin-1-yl)-3-(3-fluorophenyl)sulfonyl-2H-indazole;1-fluoro-3-methylbenzene;methane;hydrochloride (PubChem CID 159153511) has the molecular formula C50H58ClF2N7O4S and a molecular weight of 926.58 g/mol. Its IUPAC name is 1-benzyl-4-(4-nitrophenyl)piperazine;5-(4-benzylpiperazin-1-yl)-3-(3-fluorophenyl)sulfonyl-2H-indazole;1-fluoro-3-methylbenzene;methane;hydrochloride.

Molecular Properties

Compound Name1-benzyl-4-(4-nitrophenyl)piperazine;5-(4-benzylpiperazin-1-yl)-3-(3-fluorophenyl)sulfonyl-2H-indazole;1-fluoro-3-methylbenzene;methane;hydrochloride
PubChem CID159153511
Molecular FormulaC50H58ClF2N7O4S
Molecular Weight926.58 g/mol
Exact Mass925.39
IUPAC Name1-benzyl-4-(4-nitrophenyl)piperazine;5-(4-benzylpiperazin-1-yl)-3-(3-fluorophenyl)sulfonyl-2H-indazole;1-fluoro-3-methylbenzene;methane;hydrochloride
SMILESC.C.Cc1cccc(F)c1.Cl.O=S(=O)(c1cccc(F)c1)c1[nH]nc2ccc(N3CCN(Cc4ccccc4)CC3)cc12.O=[N+]([O-])c1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H23FN4O2S.C17H19N3O2.C7H7F.2CH4.ClH/c25-19-7-4-8-21(15-19)32(30,31)24-22-16-20(9-10-23(22)26-27-24)29-13-11-28(12-14-29)17-18-5-2-1-3-6-18;21-20(22)17-8-6-16(7-9-17)19-12-10-18(11-13-19)14-15-4-2-1-3-5-15;1-6-3-2-4-7(8)5-6;;;/h1-10,15-16H,11-14,17H2,(H,26,27);1-9H,10-14H2;2-5H,1H3;2*1H4;1H
InChIKeyOFTOOELZNKOAEN-UHFFFAOYSA-N
XLogP10.60
TPSA118.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.58
LogP ≤ 510.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(benzenesulfonyl)-5-(4-methylpiperazin-1-yl)-2H-indazole
CID 10383646
1-(4-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 2838112
1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
CID 765516
[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methanamine
CID 59047037
1-(4-nitrophenyl)-4-[(4-phenylmethoxyphenyl)methyl]piperazine
CID 2846057
1-[(2,6-dichloro-4-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine
CID 55987768
3-(2,4-difluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-2H-indazole
CID 141167862
2-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-3H-quinazolin-4-one
CID 167440241
6-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-4-phenyl-1H-pyrimidin-2-one
CID 167440252
4-(4-benzylpiperazin-1-yl)-6-nitroquinazoline
CID 3155791
1-(3-fluorophenyl)sulfonyl-4-[(4-methylphenyl)methyl]piperazine;hydrochloride
CID 163331829
3-(benzenesulfonyl)-5-(4-benzylpiperazin-1-yl)-1-(4-ethylphenyl)indazole
CID 141167861

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-nitrophenyl)piperazine;5-(4-benzylpiperazin-1-yl)-3-(3-fluorophenyl)sulfonyl-2H-indazole;1-fluoro-3-methylbenzene;methane;hydrochloride?
The IUPAC name of 1-benzyl-4-(4-nitrophenyl)piperazine;5-(4-benzylpiperazin-1-yl)-3-(3-fluorophenyl)sulfonyl-2H-indazole;1-fluoro-3-methylbenzene;methane;hydrochloride (CID 159153511) is 1-benzyl-4-(4-nitrophenyl)piperazine;5-(4-benzylpiperazin-1-yl)-3-(3-fluorophenyl)sulfonyl-2H-indazole;1-fluoro-3-methylbenzene;methane;hydrochloride.
What is the SMILES notation for 1-benzyl-4-(4-nitrophenyl)piperazine;5-(4-benzylpiperazin-1-yl)-3-(3-fluorophenyl)sulfonyl-2H-indazole;1-fluoro-3-methylbenzene;methane;hydrochloride?
The canonical SMILES for 1-benzyl-4-(4-nitrophenyl)piperazine;5-(4-benzylpiperazin-1-yl)-3-(3-fluorophenyl)sulfonyl-2H-indazole;1-fluoro-3-methylbenzene;methane;hydrochloride is C.C.Cc1cccc(F)c1.Cl.O=S(=O)(c1cccc(F)c1)c1[nH]nc2ccc(N3CCN(Cc4ccccc4)CC3)cc12.O=[N+]([O-])c1ccc(N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-benzyl-4-(4-nitrophenyl)piperazine;5-(4-benzylpiperazin-1-yl)-3-(3-fluorophenyl)sulfonyl-2H-indazole;1-fluoro-3-methylbenzene;methane;hydrochloride?
The InChIKey is OFTOOELZNKOAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2S.C17H19N3O2.C7H7F.2CH4.ClH/c25-19-7-4-8-21(15-19)32(30,31)24-22-16-20(9-10-23(22)26-27-24)29-13-11-28(12-14-29)17-18-5-2-1-3-6-18;21-20(22)17-8-6-16(7-9-17)19-12-10-18(11-13-19)14-15-4-2-1-3-5-15;1-6-3-2-4-7(8)5-6;;;/h1-10,15-16H,11-14,17H2,(H,26,27);1-9H,10-14H2;2-5H,1H3;2*1H4;1H.
What are the key properties of 1-benzyl-4-(4-nitrophenyl)piperazine;5-(4-benzylpiperazin-1-yl)-3-(3-fluorophenyl)sulfonyl-2H-indazole;1-fluoro-3-methylbenzene;methane;hydrochloride?
1-benzyl-4-(4-nitrophenyl)piperazine;5-(4-benzylpiperazin-1-yl)-3-(3-fluorophenyl)sulfonyl-2H-indazole;1-fluoro-3-methylbenzene;methane;hydrochloride has a molecular weight of 926.58 g/mol, XLogP of 10.60, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-nitrophenyl)piperazine;5-(4-benzylpiperazin-1-yl)-3-(3-fluorophenyl)sulfonyl-2H-indazole;1-fluoro-3-methylbenzene;methane;hydrochloride is sourced from PubChem (CID 159153511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).