2-cyano-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylbenzenesulfonamide

C17H18N2O3S2 — CID 47086291

IUPAC2-cyano-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylbenzenesulfonamide
SMILESCOc1cc(CN(C)S(=O)(=O)c2ccccc2C#N)ccc1SC
InChIInChI=1S/C17H18N2O3S2/c1-19(12-13-8-9-16(23-3)15(10-13)22-2)24(20,21)17-7-5-4-6-14(17)11-18/h4-10H,12H2,1-3H3
InChIKeyPFPBIPOGPJIORL-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.11
Rot. Bonds6

About 2-cyano-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylbenzenesulfonamide

2-cyano-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylbenzenesulfonamide (PubChem CID 47086291) has the molecular formula C17H18N2O3S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 2-cyano-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-cyano-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylbenzenesulfonamide
PubChem CID47086291
Molecular FormulaC17H18N2O3S2
Molecular Weight362.48 g/mol
Exact Mass362.08
IUPAC Name2-cyano-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylbenzenesulfonamide
SMILESCOc1cc(CN(C)S(=O)(=O)c2ccccc2C#N)ccc1SC
InChIInChI=1S/C17H18N2O3S2/c1-19(12-13-8-9-16(23-3)15(10-13)22-2)24(20,21)17-7-5-4-6-14(17)11-18/h4-10H,12H2,1-3H3
InChIKeyPFPBIPOGPJIORL-UHFFFAOYSA-N
XLogP3.11
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-cyano-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylbenzenesulfonamide 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

2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylbenzenesulfonamide
CID 8801338
2-cyano-N-methyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 43420467
N-[(4-bromothiophen-2-yl)methyl]-2-cyano-N-methylbenzenesulfonamide
CID 47318833
2-cyano-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 60961531
2-methoxy-4-[(2-methylsulfanylanilino)methyl]benzonitrile
CID 107644712
4-amino-N-benzyl-2-cyano-N-methylbenzenesulfonamide
CID 43256233
3-[[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]methyl]benzoic acid
CID 122028876
2-[(3,4-dimethoxyphenyl)methyl-methylamino]benzonitrile
CID 78913551
N-butan-2-yl-2-cyano-N-methylbenzenesulfonamide
CID 43273076
2-cyano-N-(2-hydroxy-2-phenylethyl)-N-methylbenzenesulfonamide
CID 3431628
2-cyano-N-[2-(4-fluorophenoxy)ethyl]-N-methylbenzenesulfonamide
CID 26544727
N-[(3,5-dichlorophenyl)methyl]-2-methoxy-N-methylbenzenesulfonamide
CID 166187697

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 2-cyano-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylbenzenesulfonamide (CID 47086291) is 2-cyano-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-cyano-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-cyano-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylbenzenesulfonamide is COc1cc(CN(C)S(=O)(=O)c2ccccc2C#N)ccc1SC.
What is the InChIKey of 2-cyano-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylbenzenesulfonamide?
The InChIKey is PFPBIPOGPJIORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S2/c1-19(12-13-8-9-16(23-3)15(10-13)22-2)24(20,21)17-7-5-4-6-14(17)11-18/h4-10H,12H2,1-3H3.
What are the key properties of 2-cyano-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylbenzenesulfonamide?
2-cyano-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylbenzenesulfonamide has a molecular weight of 362.48 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 47086291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).