N-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]-2-nitro-N-phenylbenzenesulfonamide

C24H27N3O5S — CID 22276360

IUPACN-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]-2-nitro-N-phenylbenzenesulfonamide
SMILESCN(C)CCCOc1ccccc1CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H27N3O5S/c1-25(2)17-10-18-32-23-15-8-6-11-20(23)19-26(21-12-4-3-5-13-21)33(30,31)24-16-9-7-14-22(24)27(28)29/h3-9,11-16H,10,17-19H2,1-2H3
InChIKeySBXIGPULLWMFTC-UHFFFAOYSA-N
MW469.56 g/mol
LogP4.32
Rot. Bonds11

About N-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]-2-nitro-N-phenylbenzenesulfonamide

N-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]-2-nitro-N-phenylbenzenesulfonamide (PubChem CID 22276360) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is N-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]-2-nitro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]-2-nitro-N-phenylbenzenesulfonamide
PubChem CID22276360
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC NameN-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]-2-nitro-N-phenylbenzenesulfonamide
SMILESCN(C)CCCOc1ccccc1CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H27N3O5S/c1-25(2)17-10-18-32-23-15-8-6-11-20(23)19-26(21-12-4-3-5-13-21)33(30,31)24-16-9-7-14-22(24)27(28)29/h3-9,11-16H,10,17-19H2,1-2H3
InChIKeySBXIGPULLWMFTC-UHFFFAOYSA-N
XLogP4.32
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-nitro-N-phenyl-N-propylbenzenesulfonamide
CID 167167551
2-nitro-N-phenyl-N-(3-trimethoxysilylpropyl)benzenesulfonamide
CID 90145322
N-benzyl-N-methyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 30173687
4-chloro-N-[[2-(5-fluoropentoxy)phenyl]methyl]-N-phenylbenzenesulfonamide
CID 141028084
N-(2-methoxyethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 47306069
2-nitro-N-[2-(oxiran-2-yl)ethyl]-N-phenylbenzenesulfonamide
CID 58097192
N,N-diethyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 30173681
3-(4-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50889885
N-[2-(dimethylamino)ethyl]-2-methoxy-5-nitro-N-phenylbenzenesulfonamide
CID 60604235
N-(2-ethoxyphenyl)-N-methyl-2-nitrobenzenesulfonamide
CID 99717909
2-nitro-N-[[(2R)-oxiran-2-yl]methyl]-N-phenylbenzenesulfonamide
CID 847208
2-(2-methoxy-N-(2-nitrophenyl)sulfonylanilino)acetic acid
CID 50891057

Frequently Asked Questions

What is the IUPAC name of N-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]-2-nitro-N-phenylbenzenesulfonamide?
The IUPAC name of N-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]-2-nitro-N-phenylbenzenesulfonamide (CID 22276360) is N-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]-2-nitro-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]-2-nitro-N-phenylbenzenesulfonamide?
The canonical SMILES for N-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]-2-nitro-N-phenylbenzenesulfonamide is CN(C)CCCOc1ccccc1CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]-2-nitro-N-phenylbenzenesulfonamide?
The InChIKey is SBXIGPULLWMFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-25(2)17-10-18-32-23-15-8-6-11-20(23)19-26(21-12-4-3-5-13-21)33(30,31)24-16-9-7-14-22(24)27(28)29/h3-9,11-16H,10,17-19H2,1-2H3.
What are the key properties of N-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]-2-nitro-N-phenylbenzenesulfonamide?
N-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]-2-nitro-N-phenylbenzenesulfonamide has a molecular weight of 469.56 g/mol, XLogP of 4.32, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]-2-nitro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 22276360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).