3-cyano-4-ethoxy-N-(2-methoxyethyl)benzenesulfonamide

C12H16N2O4S — CID 171134172

IUPAC3-cyano-4-ethoxy-N-(2-methoxyethyl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCOC)cc1C#N
InChIInChI=1S/C12H16N2O4S/c1-3-18-12-5-4-11(8-10(12)9-13)19(15,16)14-6-7-17-2/h4-5,8,14H,3,6-7H2,1-2H3
InChIKeyAOHZWCQIQILZJQ-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.88
Rot. Bonds7

About 3-cyano-4-ethoxy-N-(2-methoxyethyl)benzenesulfonamide

3-cyano-4-ethoxy-N-(2-methoxyethyl)benzenesulfonamide (PubChem CID 171134172) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-cyano-4-ethoxy-N-(2-methoxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-ethoxy-N-(2-methoxyethyl)benzenesulfonamide
PubChem CID171134172
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name3-cyano-4-ethoxy-N-(2-methoxyethyl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCOC)cc1C#N
InChIInChI=1S/C12H16N2O4S/c1-3-18-12-5-4-11(8-10(12)9-13)19(15,16)14-6-7-17-2/h4-5,8,14H,3,6-7H2,1-2H3
InChIKeyAOHZWCQIQILZJQ-UHFFFAOYSA-N
XLogP0.88
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-cyano-4-ethoxy-N-propylbenzenesulfonamide
CID 171134169
4-chloro-3-cyano-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide
CID 120717619
3-cyano-4-fluoro-N-[2-(2-methoxyethoxy)ethyl]benzenesulfonamide
CID 63239187
3-chloro-4-ethoxy-N-(3-methoxypropyl)benzenesulfonamide
CID 110758135
4-ethoxy-3-fluoro-N-(3-methoxypropyl)benzenesulfonamide
CID 110758038
3-bromo-4-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 2880554
3-cyano-N-[3-(3-methoxyphenyl)propyl]-4-propoxybenzenesulfonamide
CID 171134203
4-chloro-3-ethoxy-N-(3-methoxypropyl)benzenesulfonamide
CID 27245832
3-cyano-4-ethoxybenzenesulfonyl chloride;2-ethoxybenzonitrile
CID 158306651
4-ethoxy-N-(2-methoxyethyl)-2,3-dimethylbenzenesulfonamide
CID 15943936
N-butyl-3,4-diethoxybenzenesulfonamide
CID 40747179
3,4-diethoxy-N-(3-ethoxypropyl)benzenesulfonamide
CID 9173625

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-ethoxy-N-(2-methoxyethyl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-ethoxy-N-(2-methoxyethyl)benzenesulfonamide (CID 171134172) is 3-cyano-4-ethoxy-N-(2-methoxyethyl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-ethoxy-N-(2-methoxyethyl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-ethoxy-N-(2-methoxyethyl)benzenesulfonamide is CCOc1ccc(S(=O)(=O)NCCOC)cc1C#N.
What is the InChIKey of 3-cyano-4-ethoxy-N-(2-methoxyethyl)benzenesulfonamide?
The InChIKey is AOHZWCQIQILZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-3-18-12-5-4-11(8-10(12)9-13)19(15,16)14-6-7-17-2/h4-5,8,14H,3,6-7H2,1-2H3.
What are the key properties of 3-cyano-4-ethoxy-N-(2-methoxyethyl)benzenesulfonamide?
3-cyano-4-ethoxy-N-(2-methoxyethyl)benzenesulfonamide has a molecular weight of 284.34 g/mol, XLogP of 0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-ethoxy-N-(2-methoxyethyl)benzenesulfonamide is sourced from PubChem (CID 171134172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).