N-[[6-(2-ethoxyphenyl)-3-(2-ethylpiperazin-1-yl)-2-pyridinyl]methyl]-2-nitrobenzenesulfonamide

C26H31N5O5S — CID 170325373

IUPACN-[[6-(2-ethoxyphenyl)-3-(2-ethylpiperazin-1-yl)-2-pyridinyl]methyl]-2-nitrobenzenesulfonamide
SMILESCCOc1ccccc1-c1ccc(N2CCNCC2CC)c(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C26H31N5O5S/c1-3-19-17-27-15-16-30(19)23-14-13-21(20-9-5-7-11-25(20)36-4-2)29-22(23)18-28-37(34,35)26-12-8-6-10-24(26)31(32)33/h5-14,19,27-28H,3-4,15-18H2,1-2H3
InChIKeyYXOJRNPSNGDEOD-UHFFFAOYSA-N
MW525.63 g/mol
LogP3.72
Rot. Bonds10

About N-[[6-(2-ethoxyphenyl)-3-(2-ethylpiperazin-1-yl)-2-pyridinyl]methyl]-2-nitrobenzenesulfonamide

N-[[6-(2-ethoxyphenyl)-3-(2-ethylpiperazin-1-yl)-2-pyridinyl]methyl]-2-nitrobenzenesulfonamide (PubChem CID 170325373) has the molecular formula C26H31N5O5S and a molecular weight of 525.63 g/mol. Its IUPAC name is N-[[6-(2-ethoxyphenyl)-3-(2-ethylpiperazin-1-yl)-2-pyridinyl]methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[[6-(2-ethoxyphenyl)-3-(2-ethylpiperazin-1-yl)-2-pyridinyl]methyl]-2-nitrobenzenesulfonamide
PubChem CID170325373
Molecular FormulaC26H31N5O5S
Molecular Weight525.63 g/mol
Exact Mass525.20
IUPAC NameN-[[6-(2-ethoxyphenyl)-3-(2-ethylpiperazin-1-yl)-2-pyridinyl]methyl]-2-nitrobenzenesulfonamide
SMILESCCOc1ccccc1-c1ccc(N2CCNCC2CC)c(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C26H31N5O5S/c1-3-19-17-27-15-16-30(19)23-14-13-21(20-9-5-7-11-25(20)36-4-2)29-22(23)18-28-37(34,35)26-12-8-6-10-24(26)31(32)33/h5-14,19,27-28H,3-4,15-18H2,1-2H3
InChIKeyYXOJRNPSNGDEOD-UHFFFAOYSA-N
XLogP3.72
TPSA126.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[[6-(2-ethoxyphenyl)-3-(2-ethylpiperazin-1-yl)-2-pyridinyl]methyl]-2-nitrobenzenesulfonamide with MolForge

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Related Compounds

N-[[5-(2-ethoxyphenyl)-2-[(2R)-2-ethylpiperazin-1-yl]phenyl]methyl]-2-nitrobenzenesulfonamide
CID 170325053
benzyl (3R)-3-[[6-(2-ethoxyphenyl)-3-[(2R)-2-ethylpiperazin-1-yl]pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylate
CID 170325019
2-ethyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperazine
CID 63600609
2-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723641
2-nitro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 141085915
N-[(3,5-dimethyl-2-pyridinyl)methyl]-2-nitrobenzenesulfonamide
CID 67272193
2-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 114694275
2-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 54897073
2-(2-ethylpiperazin-1-yl)-5-nitrophenol
CID 145202698
(2R)-2-methyl-1-(2-nitrophenyl)piperazine
CID 54528666
2-ethyl-1-(2-methyl-3-pyridinyl)piperazine
CID 79044286
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-nitrobenzenesulfonamide
CID 42267812

Frequently Asked Questions

What is the IUPAC name of N-[[6-(2-ethoxyphenyl)-3-(2-ethylpiperazin-1-yl)-2-pyridinyl]methyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[[6-(2-ethoxyphenyl)-3-(2-ethylpiperazin-1-yl)-2-pyridinyl]methyl]-2-nitrobenzenesulfonamide (CID 170325373) is N-[[6-(2-ethoxyphenyl)-3-(2-ethylpiperazin-1-yl)-2-pyridinyl]methyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[[6-(2-ethoxyphenyl)-3-(2-ethylpiperazin-1-yl)-2-pyridinyl]methyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[[6-(2-ethoxyphenyl)-3-(2-ethylpiperazin-1-yl)-2-pyridinyl]methyl]-2-nitrobenzenesulfonamide is CCOc1ccccc1-c1ccc(N2CCNCC2CC)c(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of N-[[6-(2-ethoxyphenyl)-3-(2-ethylpiperazin-1-yl)-2-pyridinyl]methyl]-2-nitrobenzenesulfonamide?
The InChIKey is YXOJRNPSNGDEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5S/c1-3-19-17-27-15-16-30(19)23-14-13-21(20-9-5-7-11-25(20)36-4-2)29-22(23)18-28-37(34,35)26-12-8-6-10-24(26)31(32)33/h5-14,19,27-28H,3-4,15-18H2,1-2H3.
What are the key properties of N-[[6-(2-ethoxyphenyl)-3-(2-ethylpiperazin-1-yl)-2-pyridinyl]methyl]-2-nitrobenzenesulfonamide?
N-[[6-(2-ethoxyphenyl)-3-(2-ethylpiperazin-1-yl)-2-pyridinyl]methyl]-2-nitrobenzenesulfonamide has a molecular weight of 525.63 g/mol, XLogP of 3.72, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(2-ethoxyphenyl)-3-(2-ethylpiperazin-1-yl)-2-pyridinyl]methyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 170325373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).