N-[[5-(2-ethoxyphenyl)-2-[(2R)-2-ethylpiperazin-1-yl]phenyl]methyl]-2-nitrobenzenesulfonamide

C27H32N4O5S — CID 170325053

IUPACN-[[5-(2-ethoxyphenyl)-2-[(2R)-2-ethylpiperazin-1-yl]phenyl]methyl]-2-nitrobenzenesulfonamide
SMILESCCOc1ccccc1-c1ccc(N2CCNC[C@H]2CC)c(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C27H32N4O5S/c1-3-22-19-28-15-16-30(22)24-14-13-20(23-9-5-7-11-26(23)36-4-2)17-21(24)18-29-37(34,35)27-12-8-6-10-25(27)31(32)33/h5-14,17,22,28-29H,3-4,15-16,18-19H2,1-2H3/t22-/m1/s1
InChIKeyGSJXWZIOKJCFBG-JOCHJYFZSA-N
MW524.64 g/mol
LogP4.33
Rot. Bonds10

About N-[[5-(2-ethoxyphenyl)-2-[(2R)-2-ethylpiperazin-1-yl]phenyl]methyl]-2-nitrobenzenesulfonamide

N-[[5-(2-ethoxyphenyl)-2-[(2R)-2-ethylpiperazin-1-yl]phenyl]methyl]-2-nitrobenzenesulfonamide (PubChem CID 170325053) has the molecular formula C27H32N4O5S and a molecular weight of 524.64 g/mol. Its IUPAC name is N-[[5-(2-ethoxyphenyl)-2-[(2R)-2-ethylpiperazin-1-yl]phenyl]methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[[5-(2-ethoxyphenyl)-2-[(2R)-2-ethylpiperazin-1-yl]phenyl]methyl]-2-nitrobenzenesulfonamide
PubChem CID170325053
Molecular FormulaC27H32N4O5S
Molecular Weight524.64 g/mol
Exact Mass524.21
IUPAC NameN-[[5-(2-ethoxyphenyl)-2-[(2R)-2-ethylpiperazin-1-yl]phenyl]methyl]-2-nitrobenzenesulfonamide
SMILESCCOc1ccccc1-c1ccc(N2CCNC[C@H]2CC)c(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C27H32N4O5S/c1-3-22-19-28-15-16-30(22)24-14-13-20(23-9-5-7-11-26(23)36-4-2)17-21(24)18-29-37(34,35)27-12-8-6-10-25(27)31(32)33/h5-14,17,22,28-29H,3-4,15-16,18-19H2,1-2H3/t22-/m1/s1
InChIKeyGSJXWZIOKJCFBG-JOCHJYFZSA-N
XLogP4.33
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 54.33
H-Bond Donors ≤ 52
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'}

Analyze N-[[5-(2-ethoxyphenyl)-2-[(2R)-2-ethylpiperazin-1-yl]phenyl]methyl]-2-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[6-(2-ethoxyphenyl)-3-(2-ethylpiperazin-1-yl)-2-pyridinyl]methyl]-2-nitrobenzenesulfonamide
CID 170325373
N-(2-aminoethyl)-N-[[5-(2-ethoxyphenyl)-2-[(2R)-4-[4-ethoxy-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]phenyl]methyl]-2-nitrobenzenesulfonamide
CID 170325016
2-ethyl-N-(2-nitrophenyl)sulfonyl-4-(2-propoxyphenyl)benzamide
CID 175659166
4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid
CID 170325231
2-(2-ethylpiperazin-1-yl)-5-nitrophenol
CID 145202698
2-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723641
2-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 38258386
1-(2,5-diethoxyphenyl)-2-ethylpiperazine
CID 64937870
N-[(2,5-difluorophenyl)methyl]-2-nitrobenzenesulfonamide
CID 3768703
N-[(2-fluorophenyl)methyl]-2-nitrobenzenesulfonamide
CID 2578365
2-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 114694275
2-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 54897073

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-ethoxyphenyl)-2-[(2R)-2-ethylpiperazin-1-yl]phenyl]methyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[[5-(2-ethoxyphenyl)-2-[(2R)-2-ethylpiperazin-1-yl]phenyl]methyl]-2-nitrobenzenesulfonamide (CID 170325053) is N-[[5-(2-ethoxyphenyl)-2-[(2R)-2-ethylpiperazin-1-yl]phenyl]methyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[[5-(2-ethoxyphenyl)-2-[(2R)-2-ethylpiperazin-1-yl]phenyl]methyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[[5-(2-ethoxyphenyl)-2-[(2R)-2-ethylpiperazin-1-yl]phenyl]methyl]-2-nitrobenzenesulfonamide is CCOc1ccccc1-c1ccc(N2CCNC[C@H]2CC)c(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of N-[[5-(2-ethoxyphenyl)-2-[(2R)-2-ethylpiperazin-1-yl]phenyl]methyl]-2-nitrobenzenesulfonamide?
The InChIKey is GSJXWZIOKJCFBG-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H32N4O5S/c1-3-22-19-28-15-16-30(22)24-14-13-20(23-9-5-7-11-26(23)36-4-2)17-21(24)18-29-37(34,35)27-12-8-6-10-25(27)31(32)33/h5-14,17,22,28-29H,3-4,15-16,18-19H2,1-2H3/t22-/m1/s1.
What are the key properties of N-[[5-(2-ethoxyphenyl)-2-[(2R)-2-ethylpiperazin-1-yl]phenyl]methyl]-2-nitrobenzenesulfonamide?
N-[[5-(2-ethoxyphenyl)-2-[(2R)-2-ethylpiperazin-1-yl]phenyl]methyl]-2-nitrobenzenesulfonamide has a molecular weight of 524.64 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-ethoxyphenyl)-2-[(2R)-2-ethylpiperazin-1-yl]phenyl]methyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 170325053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).