N-methyl-N-[(4-nitro-3-phenylmethoxyphenyl)methyl]benzenesulfonamide

C21H20N2O5S — CID 68840966

IUPACN-methyl-N-[(4-nitro-3-phenylmethoxyphenyl)methyl]benzenesulfonamide
SMILESCN(Cc1ccc([N+](=O)[O-])c(OCc2ccccc2)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20N2O5S/c1-22(29(26,27)19-10-6-3-7-11-19)15-18-12-13-20(23(24)25)21(14-18)28-16-17-8-4-2-5-9-17/h2-14H,15-16H2,1H3
InChIKeyVDUUBFXHLACNMG-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.99
Rot. Bonds8

About N-methyl-N-[(4-nitro-3-phenylmethoxyphenyl)methyl]benzenesulfonamide

N-methyl-N-[(4-nitro-3-phenylmethoxyphenyl)methyl]benzenesulfonamide (PubChem CID 68840966) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is N-methyl-N-[(4-nitro-3-phenylmethoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[(4-nitro-3-phenylmethoxyphenyl)methyl]benzenesulfonamide
PubChem CID68840966
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC NameN-methyl-N-[(4-nitro-3-phenylmethoxyphenyl)methyl]benzenesulfonamide
SMILESCN(Cc1ccc([N+](=O)[O-])c(OCc2ccccc2)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20N2O5S/c1-22(29(26,27)19-10-6-3-7-11-19)15-18-12-13-20(23(24)25)21(14-18)28-16-17-8-4-2-5-9-17/h2-14H,15-16H2,1H3
InChIKeyVDUUBFXHLACNMG-UHFFFAOYSA-N
XLogP3.99
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-amino-3-phenylmethoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 68839024
N-[(3-methoxy-4-nitrophenyl)methyl]-N-methyl-1-phenylmethanamine
CID 22046408
3-cyano-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 29352136
2-(4-nitro-3-phenylmethoxyphenyl)acetyl chloride
CID 54561819
N,N-dimethyl-2,4-dinitro-5-phenylmethoxyaniline
CID 3356129
benzyl-[(3-methoxy-4-nitrophenyl)methyl]carbamic acid
CID 22046354
1-nitro-2-phenylmethoxy-4-(trifluoromethyl)benzene
CID 15054011
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-phenoxybenzenesulfonamide
CID 38019730
(5-fluoro-2-nitrophenyl) 2-[benzenesulfonyl(methyl)amino]acetate
CID 55624065
N,4-dimethyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide
CID 8891186
[3-[(3-methoxyphenyl)methoxy]-4-nitrophenyl]methanamine
CID 62116037
N-benzyl-N-(2-phenylmethoxyphenyl)benzenesulfonamide
CID 91359794

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4-nitro-3-phenylmethoxyphenyl)methyl]benzenesulfonamide?
The IUPAC name of N-methyl-N-[(4-nitro-3-phenylmethoxyphenyl)methyl]benzenesulfonamide (CID 68840966) is N-methyl-N-[(4-nitro-3-phenylmethoxyphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for N-methyl-N-[(4-nitro-3-phenylmethoxyphenyl)methyl]benzenesulfonamide?
The canonical SMILES for N-methyl-N-[(4-nitro-3-phenylmethoxyphenyl)methyl]benzenesulfonamide is CN(Cc1ccc([N+](=O)[O-])c(OCc2ccccc2)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-methyl-N-[(4-nitro-3-phenylmethoxyphenyl)methyl]benzenesulfonamide?
The InChIKey is VDUUBFXHLACNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-22(29(26,27)19-10-6-3-7-11-19)15-18-12-13-20(23(24)25)21(14-18)28-16-17-8-4-2-5-9-17/h2-14H,15-16H2,1H3.
What are the key properties of N-methyl-N-[(4-nitro-3-phenylmethoxyphenyl)methyl]benzenesulfonamide?
N-methyl-N-[(4-nitro-3-phenylmethoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 412.47 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4-nitro-3-phenylmethoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 68840966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).