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

C16H18N2O6S — CID 1129577

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitrobenzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C16H18N2O6S/c1-23-15-8-3-12(11-16(15)24-2)9-10-17-25(21,22)14-6-4-13(5-7-14)18(19)20/h3-8,11,17H,9-10H2,1-2H3
InChIKeyOFZQFKSYLRCFCJ-UHFFFAOYSA-N
MW366.40 g/mol
LogP2.13
Rot. Bonds8

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitrobenzenesulfonamide (PubChem CID 1129577) has the molecular formula C16H18N2O6S and a molecular weight of 366.40 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitrobenzenesulfonamide
PubChem CID1129577
Molecular FormulaC16H18N2O6S
Molecular Weight366.40 g/mol
Exact Mass366.09
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitrobenzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C16H18N2O6S/c1-23-15-8-3-12(11-16(15)24-2)9-10-17-25(21,22)14-6-4-13(5-7-14)18(19)20/h3-8,11,17H,9-10H2,1-2H3
InChIKeyOFZQFKSYLRCFCJ-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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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide
CID 2886234
4-[(3,4-Dimethoxyphenyl)methylamino]benzenesulfonamide
CID 834460
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 1129586
4-[(3,4-Dimethoxy-benzylidene)-amino]-benzenesulfonamide
CID 404323
N'-[(3,4-dimethoxyphenyl)acetyl]-4-nitrobenzenesulfonohydrazide
CID 1009767
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 3878398
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 8471912
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,1-dioxido-1,2-thiazinan-2-yl)benzenesulfonamide
CID 16028263
N-[2-(3,4-dimethoxyphenyl)phenyl]-4-methoxybenzenesulfonamide
CID 122184519
4-Amino-N-(4-methoxybenzyl)benzenesulfonamide
CID 1133828
N-[(4-methoxyphenyl)methyl]-2,4-dinitro-benzenesulfonamide
CID 11046808
N-(1,3-Benzodioxol-5-ylmethyl)-4-nitrobenzenesulfonamide
CID 591056

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitrobenzenesulfonamide (CID 1129577) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitrobenzenesulfonamide is COc1ccc(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitrobenzenesulfonamide?
The InChIKey is OFZQFKSYLRCFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6S/c1-23-15-8-3-12(11-16(15)24-2)9-10-17-25(21,22)14-6-4-13(5-7-14)18(19)20/h3-8,11,17H,9-10H2,1-2H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitrobenzenesulfonamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-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]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 1129577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).