N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide

C19H24N4O5S — CID 42267548

IUPACN-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide
SMILESCOc1ccc(N2CCN(CCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C19H24N4O5S/c1-28-18-6-2-16(3-7-18)22-14-12-21(13-15-22)11-10-20-29(26,27)19-8-4-17(5-9-19)23(24)25/h2-9,20H,10-15H2,1H3
InChIKeyYOZPJRMLJUMNJZ-UHFFFAOYSA-N
MW420.49 g/mol
LogP1.70
Rot. Bonds8

About N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide

N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide (PubChem CID 42267548) has the molecular formula C19H24N4O5S and a molecular weight of 420.49 g/mol. Its IUPAC name is N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide
PubChem CID42267548
Molecular FormulaC19H24N4O5S
Molecular Weight420.49 g/mol
Exact Mass420.15
IUPAC NameN-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide
SMILESCOc1ccc(N2CCN(CCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C19H24N4O5S/c1-28-18-6-2-16(3-7-18)22-14-12-21(13-15-22)11-10-20-29(26,27)19-8-4-17(5-9-19)23(24)25/h2-9,20H,10-15H2,1H3
InChIKeyYOZPJRMLJUMNJZ-UHFFFAOYSA-N
XLogP1.70
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-propan-2-ylbenzenesulfonamide
CID 42267599
4-tert-butyl-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 42389259
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-nitrobenzamide
CID 41277702
1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933
N-[2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide
CID 43971497
2-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4,5-dimethylbenzenesulfonamide
CID 42267582
N-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylsulfamoyl]phenyl]propanamide
CID 42389365
4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966206
2-(4-methoxyphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]ethanesulfonamide
CID 29344525
4-methoxy-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 34266899
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 42389281
N-[3-(4-ethylpiperazin-1-yl)propyl]-4-methoxybenzenesulfonamide
CID 110445870

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide (CID 42267548) is N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide is COc1ccc(N2CCN(CCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide?
The InChIKey is YOZPJRMLJUMNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5S/c1-28-18-6-2-16(3-7-18)22-14-12-21(13-15-22)11-10-20-29(26,27)19-8-4-17(5-9-19)23(24)25/h2-9,20H,10-15H2,1H3.
What are the key properties of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide?
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide has a molecular weight of 420.49 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 42267548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).