N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide

C17H20N2O6S — CID 3836632

IUPACN-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide
SMILESCCOc1ccc(CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C17H20N2O6S/c1-3-25-15-9-8-13(12-16(15)24-2)10-11-18-26(22,23)17-7-5-4-6-14(17)19(20)21/h4-9,12,18H,3,10-11H2,1-2H3
InChIKeyNMUQEDHSMRXIPC-UHFFFAOYSA-N
MW380.42 g/mol
LogP2.52
Rot. Bonds9

About N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide

N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide (PubChem CID 3836632) has the molecular formula C17H20N2O6S and a molecular weight of 380.42 g/mol. Its IUPAC name is N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide
PubChem CID3836632
Molecular FormulaC17H20N2O6S
Molecular Weight380.42 g/mol
Exact Mass380.10
IUPAC NameN-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide
SMILESCCOc1ccc(CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C17H20N2O6S/c1-3-25-15-9-8-13(12-16(15)24-2)10-11-18-26(22,23)17-7-5-4-6-14(17)19(20)21/h4-9,12,18H,3,10-11H2,1-2H3
InChIKeyNMUQEDHSMRXIPC-UHFFFAOYSA-N
XLogP2.52
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.52
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

2-bromo-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]benzenesulfonamide
CID 3482971
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-nitrophenyl)sulfonylamino]butanamide
CID 22297596
(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-nitrophenyl)sulfonylamino]butanamide
CID 637135
N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]quinoline-8-sulfonamide
CID 3734438
N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-4-(2-methylbutan-2-yl)benzenesulfonamide
CID 3699992
8-ethoxy-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]quinoline-5-sulfonamide
CID 3869525
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 2961539
5-(benzenesulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methoxybenzenesulfonamide
CID 25179868
N-[2-(3,4-diethoxyphenyl)ethyl]-3-nitropyridin-2-amine
CID 9110580
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-nitrobenzenesulfonamide
CID 90613499
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-nitrobenzamide
CID 9392573

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide (CID 3836632) is N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide is CCOc1ccc(CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1OC.
What is the InChIKey of N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide?
The InChIKey is NMUQEDHSMRXIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6S/c1-3-25-15-9-8-13(12-16(15)24-2)10-11-18-26(22,23)17-7-5-4-6-14(17)19(20)21/h4-9,12,18H,3,10-11H2,1-2H3.
What are the key properties of N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide?
N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide has a molecular weight of 380.42 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 3836632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).