N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3,4-dimethoxybenzenesulfonamide

C18H20N2O4S2 — CID 8813934

IUPACN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCSCc2ccccc2C#N)cc1OC
InChIInChI=1S/C18H20N2O4S2/c1-23-17-8-7-16(11-18(17)24-2)26(21,22)20-9-10-25-13-15-6-4-3-5-14(15)12-19/h3-8,11,20H,9-10,13H2,1-2H3
InChIKeyZRTYUATZRKIFPK-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.79
Rot. Bonds9

About N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3,4-dimethoxybenzenesulfonamide

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 8813934) has the molecular formula C18H20N2O4S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3,4-dimethoxybenzenesulfonamide
PubChem CID8813934
Molecular FormulaC18H20N2O4S2
Molecular Weight392.50 g/mol
Exact Mass392.09
IUPAC NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCSCc2ccccc2C#N)cc1OC
InChIInChI=1S/C18H20N2O4S2/c1-23-17-8-7-16(11-18(17)24-2)26(21,22)20-9-10-25-13-15-6-4-3-5-14(15)12-19/h3-8,11,20H,9-10,13H2,1-2H3
InChIKeyZRTYUATZRKIFPK-UHFFFAOYSA-N
XLogP2.79
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3,4-dimethoxybenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-fluorobenzenesulfonamide
CID 8813776
N-(2-ethylsulfanylethyl)-3,4-dimethoxybenzenesulfonamide
CID 3376302
(3S)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 9190141
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-iodo-4-methoxybenzenesulfonamide
CID 3981315
N-(2-cyanophenyl)-3,4-dimethoxybenzenesulfonamide
CID 2824579
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,5-dimethoxybenzamide
CID 8757159
3,4-dimethoxy-N-[4-(2-methoxyphenyl)butyl]benzenesulfonamide
CID 110409185
N-[4-(2-fluorophenyl)butyl]-3,4-dimethoxybenzenesulfonamide
CID 110601561
(E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 46819867
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide
CID 8757035
2-[2-(1-sulfanylethylamino)ethylsulfanylmethyl]benzonitrile
CID 123970035
(2-cyanophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 7569153

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3,4-dimethoxybenzenesulfonamide (CID 8813934) is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCSCc2ccccc2C#N)cc1OC.
What is the InChIKey of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is ZRTYUATZRKIFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S2/c1-23-17-8-7-16(11-18(17)24-2)26(21,22)20-9-10-25-13-15-6-4-3-5-14(15)12-19/h3-8,11,20H,9-10,13H2,1-2H3.
What are the key properties of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3,4-dimethoxybenzenesulfonamide?
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 392.50 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 8813934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).