4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-nitrobenzenesulfonamide

C21H23N5O4S — CID 108773305

IUPAC4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-nitrobenzenesulfonamide
SMILESCc1cc(N2CCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC2)nc2c(C)cccc12
InChIInChI=1S/C21H23N5O4S/c1-14-4-3-5-17-15(2)12-20(23-21(14)17)25-10-8-24(9-11-25)18-7-6-16(31(22,29)30)13-19(18)26(27)28/h3-7,12-13H,8-11H2,1-2H3,(H2,22,29,30)
InChIKeyPBBXUILMBDYITD-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.73
Rot. Bonds4

About 4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-nitrobenzenesulfonamide

4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-nitrobenzenesulfonamide (PubChem CID 108773305) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is 4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-nitrobenzenesulfonamide
PubChem CID108773305
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-nitrobenzenesulfonamide
SMILESCc1cc(N2CCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC2)nc2c(C)cccc12
InChIInChI=1S/C21H23N5O4S/c1-14-4-3-5-17-15(2)12-20(23-21(14)17)25-10-8-24(9-11-25)18-7-6-16(31(22,29)30)13-19(18)26(27)28/h3-7,12-13H,8-11H2,1-2H3,(H2,22,29,30)
InChIKeyPBBXUILMBDYITD-UHFFFAOYSA-N
XLogP2.73
TPSA122.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.73
H-Bond Donors ≤ 51
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

[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 108731180
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone
CID 108731197
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 9111962
4-(4-ethylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 26455707
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 108754718
(4,5-dimethoxy-2-nitrophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
CID 108731183
[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 108741833
4-(4,8-dimethylquinolin-2-yl)morpholine
CID 798855
3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzenesulfonamide
CID 4841617
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4,8-dimethylquinoline
CID 108781202
1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 108731279
2-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]acetic acid
CID 82166224

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-nitrobenzenesulfonamide (CID 108773305) is 4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-nitrobenzenesulfonamide is Cc1cc(N2CCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC2)nc2c(C)cccc12.
What is the InChIKey of 4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-nitrobenzenesulfonamide?
The InChIKey is PBBXUILMBDYITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-14-4-3-5-17-15(2)12-20(23-21(14)17)25-10-8-24(9-11-25)18-7-6-16(31(22,29)30)13-19(18)26(27)28/h3-7,12-13H,8-11H2,1-2H3,(H2,22,29,30).
What are the key properties of 4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-nitrobenzenesulfonamide?
4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-nitrobenzenesulfonamide has a molecular weight of 441.51 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 108773305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).