N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitrobenzenesulfonamide

C16H18N2O6S — CID 1129586

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitrobenzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C16H18N2O6S/c1-23-14-8-7-12(11-15(14)24-2)9-10-17-25(21,22)16-6-4-3-5-13(16)18(19)20/h3-8,11,17H,9-10H2,1-2H3
InChIKeyHDSYWTAQKQHJQM-UHFFFAOYSA-N
MW366.40 g/mol
LogP2.13
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitrobenzenesulfonamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitrobenzenesulfonamide (PubChem CID 1129586) has the molecular formula C16H18N2O6S and a molecular weight of 366.40 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitrobenzenesulfonamide
PubChem CID1129586
Molecular FormulaC16H18N2O6S
Molecular Weight366.40 g/mol
Exact Mass366.09
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitrobenzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C16H18N2O6S/c1-23-14-8-7-12(11-15(14)24-2)9-10-17-25(21,22)16-6-4-3-5-13(16)18(19)20/h3-8,11,17H,9-10H2,1-2H3
InChIKeyHDSYWTAQKQHJQM-UHFFFAOYSA-N
XLogP2.13
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.13
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitrobenzenesulfonamide (CID 1129586) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitrobenzenesulfonamide is COc1ccc(CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitrobenzenesulfonamide?
The InChIKey is HDSYWTAQKQHJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6S/c1-23-14-8-7-12(11-15(14)24-2)9-10-17-25(21,22)16-6-4-3-5-13(16)18(19)20/h3-8,11,17H,9-10H2,1-2H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitrobenzenesulfonamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitrobenzenesulfonamide has a molecular weight of 366.40 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 1129586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).