N-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide

C15H16N2O7S — CID 91547524

IUPACN-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide
SMILESCOc1cc(N([N+](=O)[O-])S(=O)(=O)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C15H16N2O7S/c1-22-13-9-11(10-14(23-2)15(13)24-3)16(17(18)19)25(20,21)12-7-5-4-6-8-12/h4-10H,1-3H3
InChIKeyQMSRSSMMEQRREG-UHFFFAOYSA-N
MW368.37 g/mol
LogP2.10
Rot. Bonds7

About N-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide

N-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide (PubChem CID 91547524) has the molecular formula C15H16N2O7S and a molecular weight of 368.37 g/mol. Its IUPAC name is N-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide
PubChem CID91547524
Molecular FormulaC15H16N2O7S
Molecular Weight368.37 g/mol
Exact Mass368.07
IUPAC NameN-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide
SMILESCOc1cc(N([N+](=O)[O-])S(=O)(=O)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C15H16N2O7S/c1-22-13-9-11(10-14(23-2)15(13)24-3)16(17(18)19)25(20,21)12-7-5-4-6-8-12/h4-10H,1-3H3
InChIKeyQMSRSSMMEQRREG-UHFFFAOYSA-N
XLogP2.10
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-methyl-3-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide
CID 22344731
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 30209119
N-(2,5-dimethylphenyl)-4-methyl-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide
CID 10455978
N-(3-methylbut-2-enyl)-2-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide
CID 102200978
4-methyl-N-[(E)-3-phenylprop-2-enyl]-N-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]benzenesulfonamide
CID 101398637
N-(3,4-dimethoxyphenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 94919629
N-(benzenesulfonyl)-N-(4-methoxyphenyl)-3,5-dinitrobenzamide
CID 19210794
N-(benzenesulfonyl)-N-(4-ethylphenyl)-3,4,5-trimethoxybenzamide
CID 19210874
1,2-dimethoxy-4-nitronaphthalene
CID 12579212
N-[1-(2-methoxyphenyl)ethyl]-4-nitro-N-phenylbenzenesulfonamide
CID 42841873
4-[benzenesulfonyl(methyl)amino]-3-methoxybenzenesulfonamide
CID 34207194
4-tert-butyl-N-[(4-methoxyphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide
CID 162671390

Frequently Asked Questions

What is the IUPAC name of N-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide?
The IUPAC name of N-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide (CID 91547524) is N-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide.
What is the SMILES notation for N-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide?
The canonical SMILES for N-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide is COc1cc(N([N+](=O)[O-])S(=O)(=O)c2ccccc2)cc(OC)c1OC.
What is the InChIKey of N-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide?
The InChIKey is QMSRSSMMEQRREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O7S/c1-22-13-9-11(10-14(23-2)15(13)24-3)16(17(18)19)25(20,21)12-7-5-4-6-8-12/h4-10H,1-3H3.
What are the key properties of N-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide?
N-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide has a molecular weight of 368.37 g/mol, XLogP of 2.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 91547524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).