N,N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-phosphanylbenzenesulfonamide

C22H23N2O6PS — CID 170368358

IUPACN,N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-phosphanylbenzenesulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(P)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H23N2O6PS/c1-29-18-7-3-16(4-8-18)14-23(15-17-5-9-19(30-2)10-6-17)32(27,28)20-11-12-22(31)21(13-20)24(25)26/h3-13H,14-15,31H2,1-2H3
InChIKeyZLHUMZLITZDZCU-UHFFFAOYSA-N
MW474.48 g/mol
LogP3.50
Rot. Bonds9

About N,N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-phosphanylbenzenesulfonamide

N,N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-phosphanylbenzenesulfonamide (PubChem CID 170368358) has the molecular formula C22H23N2O6PS and a molecular weight of 474.48 g/mol. Its IUPAC name is N,N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-phosphanylbenzenesulfonamide.

Molecular Properties

Compound NameN,N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-phosphanylbenzenesulfonamide
PubChem CID170368358
Molecular FormulaC22H23N2O6PS
Molecular Weight474.48 g/mol
Exact Mass474.10
IUPAC NameN,N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-phosphanylbenzenesulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(P)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H23N2O6PS/c1-29-18-7-3-16(4-8-18)14-23(15-17-5-9-19(30-2)10-6-17)32(27,28)20-11-12-22(31)21(13-20)24(25)26/h3-13H,14-15,31H2,1-2H3
InChIKeyZLHUMZLITZDZCU-UHFFFAOYSA-N
XLogP3.50
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
CID 70293509
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
ethyl 4-[[(4-methoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
CID 46371574
N,N-diethyl-4-(4-methoxyphenyl)sulfanyl-3-nitrobenzenesulfonamide
CID 9172416
4-[[(1R)-6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-N,N-bis[(4-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
CID 146545503
3-acetyl-4-bromo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 146592128
N-hydroxy-3-[(4-methoxyphenyl)sulfonyl-[(4-nitrophenyl)methyl]amino]propanamide
CID 10525561
N-benzyl-4-hydroxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 125115855
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide
CID 8801352
4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-5-nitrobenzenesulfonamide
CID 166522715
N,N-bis[(4-methoxyphenyl)methyl]-2-propan-2-ylpyridine-4-sulfonamide
CID 155068946
1-[2-(dimethylamino)ethyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-oxopyridine-3-sulfonamide
CID 137402503

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-phosphanylbenzenesulfonamide?
The IUPAC name of N,N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-phosphanylbenzenesulfonamide (CID 170368358) is N,N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-phosphanylbenzenesulfonamide.
What is the SMILES notation for N,N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-phosphanylbenzenesulfonamide?
The canonical SMILES for N,N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-phosphanylbenzenesulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(P)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N,N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-phosphanylbenzenesulfonamide?
The InChIKey is ZLHUMZLITZDZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N2O6PS/c1-29-18-7-3-16(4-8-18)14-23(15-17-5-9-19(30-2)10-6-17)32(27,28)20-11-12-22(31)21(13-20)24(25)26/h3-13H,14-15,31H2,1-2H3.
What are the key properties of N,N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-phosphanylbenzenesulfonamide?
N,N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-phosphanylbenzenesulfonamide has a molecular weight of 474.48 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-phosphanylbenzenesulfonamide is sourced from PubChem (CID 170368358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).