4-cyano-N-(2-methoxyethyl)-2-(3-methoxypropylamino)-N-methylbenzenesulfonamide

C15H23N3O4S — CID 136575018

IUPAC4-cyano-N-(2-methoxyethyl)-2-(3-methoxypropylamino)-N-methylbenzenesulfonamide
SMILESCOCCCNc1cc(C#N)ccc1S(=O)(=O)N(C)CCOC
InChIInChI=1S/C15H23N3O4S/c1-18(8-10-22-3)23(19,20)15-6-5-13(12-16)11-14(15)17-7-4-9-21-2/h5-6,11,17H,4,7-10H2,1-3H3
InChIKeyOIAPDFZEGIKCFB-UHFFFAOYSA-N
MW341.43 g/mol
LogP1.27
Rot. Bonds10

About 4-cyano-N-(2-methoxyethyl)-2-(3-methoxypropylamino)-N-methylbenzenesulfonamide

4-cyano-N-(2-methoxyethyl)-2-(3-methoxypropylamino)-N-methylbenzenesulfonamide (PubChem CID 136575018) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is 4-cyano-N-(2-methoxyethyl)-2-(3-methoxypropylamino)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-(2-methoxyethyl)-2-(3-methoxypropylamino)-N-methylbenzenesulfonamide
PubChem CID136575018
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Name4-cyano-N-(2-methoxyethyl)-2-(3-methoxypropylamino)-N-methylbenzenesulfonamide
SMILESCOCCCNc1cc(C#N)ccc1S(=O)(=O)N(C)CCOC
InChIInChI=1S/C15H23N3O4S/c1-18(8-10-22-3)23(19,20)15-6-5-13(12-16)11-14(15)17-7-4-9-21-2/h5-6,11,17H,4,7-10H2,1-3H3
InChIKeyOIAPDFZEGIKCFB-UHFFFAOYSA-N
XLogP1.27
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(2-methoxyethyl)-2-(3-methoxypropylamino)-N-methylbenzenesulfonamide?
The IUPAC name of 4-cyano-N-(2-methoxyethyl)-2-(3-methoxypropylamino)-N-methylbenzenesulfonamide (CID 136575018) is 4-cyano-N-(2-methoxyethyl)-2-(3-methoxypropylamino)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-cyano-N-(2-methoxyethyl)-2-(3-methoxypropylamino)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-cyano-N-(2-methoxyethyl)-2-(3-methoxypropylamino)-N-methylbenzenesulfonamide is COCCCNc1cc(C#N)ccc1S(=O)(=O)N(C)CCOC.
What is the InChIKey of 4-cyano-N-(2-methoxyethyl)-2-(3-methoxypropylamino)-N-methylbenzenesulfonamide?
The InChIKey is OIAPDFZEGIKCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-18(8-10-22-3)23(19,20)15-6-5-13(12-16)11-14(15)17-7-4-9-21-2/h5-6,11,17H,4,7-10H2,1-3H3.
What are the key properties of 4-cyano-N-(2-methoxyethyl)-2-(3-methoxypropylamino)-N-methylbenzenesulfonamide?
4-cyano-N-(2-methoxyethyl)-2-(3-methoxypropylamino)-N-methylbenzenesulfonamide has a molecular weight of 341.43 g/mol, XLogP of 1.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(2-methoxyethyl)-2-(3-methoxypropylamino)-N-methylbenzenesulfonamide is sourced from PubChem (CID 136575018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).