8-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]sulfanylquinoline

C25H22N4O4S2 — CID 2891457

IUPAC8-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]sulfanylquinoline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1Sc1cccc2cccnc12
InChIInChI=1S/C25H22N4O4S2/c30-29(31)22-12-11-20(18-24(22)34-23-10-4-6-19-7-5-13-26-25(19)23)27-14-16-28(17-15-27)35(32,33)21-8-2-1-3-9-21/h1-13,18H,14-17H2
InChIKeyUADSZLDJOHWLHZ-UHFFFAOYSA-N
MW506.61 g/mol
LogP4.81
Rot. Bonds6

About 8-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]sulfanylquinoline

8-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]sulfanylquinoline (PubChem CID 2891457) has the molecular formula C25H22N4O4S2 and a molecular weight of 506.61 g/mol. Its IUPAC name is 8-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]sulfanylquinoline.

Molecular Properties

Compound Name8-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]sulfanylquinoline
PubChem CID2891457
Molecular FormulaC25H22N4O4S2
Molecular Weight506.61 g/mol
Exact Mass506.11
IUPAC Name8-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]sulfanylquinoline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1Sc1cccc2cccnc12
InChIInChI=1S/C25H22N4O4S2/c30-29(31)22-12-11-20(18-24(22)34-23-10-4-6-19-7-5-13-26-25(19)23)27-14-16-28(17-15-27)35(32,33)21-8-2-1-3-9-21/h1-13,18H,14-17H2
InChIKeyUADSZLDJOHWLHZ-UHFFFAOYSA-N
XLogP4.81
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-(2-nitro-5-piperazin-1-ylphenyl)sulfanylquinoline
CID 2771416
4-(4-nitro-3-quinolin-8-ylsulfanylphenyl)morpholine
CID 2854459
4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]-2-(4-phenylpiperazin-1-yl)sulfonylaniline
CID 124598206
5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline
CID 40871745
1-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazin-4-ium
CID 7124503
5-[4-(benzenesulfonyl)piperazin-1-yl]-N-benzyl-2-nitroaniline
CID 2904921
1-[5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-4-phenylpiperazine
CID 4215812
1-(3-methoxy-4-nitrophenyl)-4-naphthalen-2-ylsulfonylpiperazine
CID 2932718
8-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]sulfanylquinoline
CID 171977947
8-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]quinoline
CID 113079783
1-(4-methoxyphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine
CID 9111511
8-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]quinoline
CID 31864845

Frequently Asked Questions

What is the IUPAC name of 8-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]sulfanylquinoline?
The IUPAC name of 8-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]sulfanylquinoline (CID 2891457) is 8-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]sulfanylquinoline.
What is the SMILES notation for 8-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]sulfanylquinoline?
The canonical SMILES for 8-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]sulfanylquinoline is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1Sc1cccc2cccnc12.
What is the InChIKey of 8-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]sulfanylquinoline?
The InChIKey is UADSZLDJOHWLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4S2/c30-29(31)22-12-11-20(18-24(22)34-23-10-4-6-19-7-5-13-26-25(19)23)27-14-16-28(17-15-27)35(32,33)21-8-2-1-3-9-21/h1-13,18H,14-17H2.
What are the key properties of 8-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]sulfanylquinoline?
8-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]sulfanylquinoline has a molecular weight of 506.61 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]sulfanylquinoline is sourced from PubChem (CID 2891457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).