4-[[[(E)-2-methylbut-2-enyl]-(2-phenylsulfanylethyl)amino]methyl]benzenesulfonamide

C20H26N2O2S2 — CID 143852645

IUPAC4-[[[(E)-2-methylbut-2-enyl]-(2-phenylsulfanylethyl)amino]methyl]benzenesulfonamide
SMILESC/C=C(\C)CN(CCSc1ccccc1)Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H26N2O2S2/c1-3-17(2)15-22(13-14-25-19-7-5-4-6-8-19)16-18-9-11-20(12-10-18)26(21,23)24/h3-12H,13-16H2,1-2H3,(H2,21,23,24)/b17-3+
InChIKeyNOFAPPJBKDEAKB-IJUHEHPCSA-N
MW390.57 g/mol
LogP3.89
Rot. Bonds9

About 4-[[[(E)-2-methylbut-2-enyl]-(2-phenylsulfanylethyl)amino]methyl]benzenesulfonamide

4-[[[(E)-2-methylbut-2-enyl]-(2-phenylsulfanylethyl)amino]methyl]benzenesulfonamide (PubChem CID 143852645) has the molecular formula C20H26N2O2S2 and a molecular weight of 390.57 g/mol. Its IUPAC name is 4-[[[(E)-2-methylbut-2-enyl]-(2-phenylsulfanylethyl)amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[(E)-2-methylbut-2-enyl]-(2-phenylsulfanylethyl)amino]methyl]benzenesulfonamide
PubChem CID143852645
Molecular FormulaC20H26N2O2S2
Molecular Weight390.57 g/mol
Exact Mass390.14
IUPAC Name4-[[[(E)-2-methylbut-2-enyl]-(2-phenylsulfanylethyl)amino]methyl]benzenesulfonamide
SMILESC/C=C(\C)CN(CCSc1ccccc1)Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H26N2O2S2/c1-3-17(2)15-22(13-14-25-19-7-5-4-6-8-19)16-18-9-11-20(12-10-18)26(21,23)24/h3-12H,13-16H2,1-2H3,(H2,21,23,24)/b17-3+
InChIKeyNOFAPPJBKDEAKB-IJUHEHPCSA-N
XLogP3.89
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[[(E)-2-methylbut-2-enyl]-(2-phenylsulfanylethyl)amino]methyl]benzenesulfonamide 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

N-(2-phenylsulfanylethyl)-N-[(4-sulfamoylphenyl)methyl]naphthalene-1-carboxamide
CID 56656245
4-[[2-phenylsulfanylethyl(propyl)amino]methyl]aniline
CID 79227841
N-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-(trifluoromethoxy)benzamide
CID 56656109
N-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide
CID 121298499
N,N-dibenzyl-2-methylbut-2-en-1-amine
CID 78088479
N-benzyl-N-(2-phenylsulfanylethyl)butan-1-amine
CID 56610274
2-[(2-amino-2-oxoethyl)-(2-phenylsulfanylethyl)amino]acetamide
CID 78993194
2-[2-phenylsulfanylethyl(propyl)amino]acetic acid
CID 79227310
3-[benzyl(ethyl)amino]propyl 4-sulfamoylbenzoate
CID 25061599
4-phenylsulfanyl-N-(4-sulfamoylphenyl)butanamide
CID 12954886
[4-[[(4-azidosulfonylphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylazaniumylideneazanide
CID 140615951
N,N,N',N'-tetrakis(2-phenylsulfanylethyl)ethane-1,2-diamine
CID 15762909

Frequently Asked Questions

What is the IUPAC name of 4-[[[(E)-2-methylbut-2-enyl]-(2-phenylsulfanylethyl)amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[(E)-2-methylbut-2-enyl]-(2-phenylsulfanylethyl)amino]methyl]benzenesulfonamide (CID 143852645) is 4-[[[(E)-2-methylbut-2-enyl]-(2-phenylsulfanylethyl)amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[(E)-2-methylbut-2-enyl]-(2-phenylsulfanylethyl)amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[(E)-2-methylbut-2-enyl]-(2-phenylsulfanylethyl)amino]methyl]benzenesulfonamide is C/C=C(\C)CN(CCSc1ccccc1)Cc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[[[(E)-2-methylbut-2-enyl]-(2-phenylsulfanylethyl)amino]methyl]benzenesulfonamide?
The InChIKey is NOFAPPJBKDEAKB-IJUHEHPCSA-N. The full InChI is InChI=1S/C20H26N2O2S2/c1-3-17(2)15-22(13-14-25-19-7-5-4-6-8-19)16-18-9-11-20(12-10-18)26(21,23)24/h3-12H,13-16H2,1-2H3,(H2,21,23,24)/b17-3+.
What are the key properties of 4-[[[(E)-2-methylbut-2-enyl]-(2-phenylsulfanylethyl)amino]methyl]benzenesulfonamide?
4-[[[(E)-2-methylbut-2-enyl]-(2-phenylsulfanylethyl)amino]methyl]benzenesulfonamide has a molecular weight of 390.57 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(E)-2-methylbut-2-enyl]-(2-phenylsulfanylethyl)amino]methyl]benzenesulfonamide is sourced from PubChem (CID 143852645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).