N-[1-(2,5-dimethoxyphenyl)ethyl]-3-nitrobenzenesulfonamide

C16H18N2O6S — CID 22206255

IUPACN-[1-(2,5-dimethoxyphenyl)ethyl]-3-nitrobenzenesulfonamide
SMILESCOc1ccc(OC)c(C(C)NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H18N2O6S/c1-11(15-10-13(23-2)7-8-16(15)24-3)17-25(21,22)14-6-4-5-12(9-14)18(19)20/h4-11,17H,1-3H3
InChIKeyFLOUGECVVLSSMH-UHFFFAOYSA-N
MW366.40 g/mol
LogP2.65
Rot. Bonds7

About N-[1-(2,5-dimethoxyphenyl)ethyl]-3-nitrobenzenesulfonamide

N-[1-(2,5-dimethoxyphenyl)ethyl]-3-nitrobenzenesulfonamide (PubChem CID 22206255) has the molecular formula C16H18N2O6S and a molecular weight of 366.40 g/mol. Its IUPAC name is N-[1-(2,5-dimethoxyphenyl)ethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(2,5-dimethoxyphenyl)ethyl]-3-nitrobenzenesulfonamide
PubChem CID22206255
Molecular FormulaC16H18N2O6S
Molecular Weight366.40 g/mol
Exact Mass366.09
IUPAC NameN-[1-(2,5-dimethoxyphenyl)ethyl]-3-nitrobenzenesulfonamide
SMILESCOc1ccc(OC)c(C(C)NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H18N2O6S/c1-11(15-10-13(23-2)7-8-16(15)24-3)17-25(21,22)14-6-4-5-12(9-14)18(19)20/h4-11,17H,1-3H3
InChIKeyFLOUGECVVLSSMH-UHFFFAOYSA-N
XLogP2.65
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.65
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 9190468
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 27665299
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methoxy-3-propan-2-ylbenzenesulfonamide
CID 133178714
N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-nitrobenzenesulfonamide
CID 133186442
N-(2,5-dimethoxyphenyl)-3-nitrobenzenesulfonamide
CID 2885763
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide
CID 112799254
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide
CID 133219385
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-ethoxybenzenesulfonamide
CID 22206237
4-cyano-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]benzenesulfonamide
CID 9190439
3-chloro-4-(difluoromethoxy)-N-[1-(2,5-dimethoxyphenyl)ethyl]benzenesulfonamide
CID 55681769
5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-2-methoxy-N-methylbenzamide
CID 133203803
methyl (2R)-3-methyl-2-[(3-nitrophenyl)sulfonylamino]butanoate
CID 10914072

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-3-nitrobenzenesulfonamide (CID 22206255) is N-[1-(2,5-dimethoxyphenyl)ethyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-(2,5-dimethoxyphenyl)ethyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-(2,5-dimethoxyphenyl)ethyl]-3-nitrobenzenesulfonamide is COc1ccc(OC)c(C(C)NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[1-(2,5-dimethoxyphenyl)ethyl]-3-nitrobenzenesulfonamide?
The InChIKey is FLOUGECVVLSSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6S/c1-11(15-10-13(23-2)7-8-16(15)24-3)17-25(21,22)14-6-4-5-12(9-14)18(19)20/h4-11,17H,1-3H3.
What are the key properties of N-[1-(2,5-dimethoxyphenyl)ethyl]-3-nitrobenzenesulfonamide?
N-[1-(2,5-dimethoxyphenyl)ethyl]-3-nitrobenzenesulfonamide has a molecular weight of 366.40 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethoxyphenyl)ethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 22206255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).