N-[3-[(E)-4-[ethyl(heptyl)amino]but-2-enyl]phenyl]methanesulfonamide

C20H34N2O2S — CID 67915967

IUPACN-[3-[(E)-4-[ethyl(heptyl)amino]but-2-enyl]phenyl]methanesulfonamide
SMILESCCCCCCCN(CC)C/C=C/Cc1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C20H34N2O2S/c1-4-6-7-8-10-16-22(5-2)17-11-9-13-19-14-12-15-20(18-19)21-25(3,23)24/h9,11-12,14-15,18,21H,4-8,10,13,16-17H2,1-3H3/b11-9+
InChIKeyWWLOSGGZKUYIOB-PKNBQFBNSA-N
MW366.57 g/mol
LogP4.45
Rot. Bonds13

About N-[3-[(E)-4-[ethyl(heptyl)amino]but-2-enyl]phenyl]methanesulfonamide

N-[3-[(E)-4-[ethyl(heptyl)amino]but-2-enyl]phenyl]methanesulfonamide (PubChem CID 67915967) has the molecular formula C20H34N2O2S and a molecular weight of 366.57 g/mol. Its IUPAC name is N-[3-[(E)-4-[ethyl(heptyl)amino]but-2-enyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(E)-4-[ethyl(heptyl)amino]but-2-enyl]phenyl]methanesulfonamide
PubChem CID67915967
Molecular FormulaC20H34N2O2S
Molecular Weight366.57 g/mol
Exact Mass366.23
IUPAC NameN-[3-[(E)-4-[ethyl(heptyl)amino]but-2-enyl]phenyl]methanesulfonamide
SMILESCCCCCCCN(CC)C/C=C/Cc1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C20H34N2O2S/c1-4-6-7-8-10-16-22(5-2)17-11-9-13-19-14-12-15-20(18-19)21-25(3,23)24/h9,11-12,14-15,18,21H,4-8,10,13,16-17H2,1-3H3/b11-9+
InChIKeyWWLOSGGZKUYIOB-PKNBQFBNSA-N
XLogP4.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.57
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide
CID 14891471
N-[3-(aminomethyl)phenyl]methanesulfonamide
CID 10495443
N-[3-(3-oxopropyl)phenyl]methanesulfonamide
CID 57444373
N-[4-[4-[ethyl(heptyl)amino]butyl]phenyl]methanesulfonamide;4-methylbenzenesulfonic acid
CID 23316748
3-[heptyl(pentyl)amino]-N-[3-[[3-[3-[heptyl(pentyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide
CID 139954936
1-[[hexyl(pentyl)amino]methyl]-3-[3-[[3-[[hexyl(pentyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139956217
1-[[ethyl(heptyl)amino]methyl]-4-(sulfamoylamino)benzene;methane
CID 70411356
1-[[butyl(methyl)sulfamoyl]amino]-3-(hydroxymethyl)benzene
CID 54898316
N-[3-(methanesulfonamido)phenyl]formamide
CID 54434866
1-[2-(dioctylamino)ethyl]-3-[3-[[3-[2-(dioctylamino)ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139955455
1-[2-[hexyl(octyl)amino]ethyl]-3-[3-[[3-[2-[hexyl(octyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954807
N-[3-[3-[(dibutylamino)methyl]phenoxy]propyl]-3-(methanesulfonamido)benzamide
CID 70514062

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-4-[ethyl(heptyl)amino]but-2-enyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(E)-4-[ethyl(heptyl)amino]but-2-enyl]phenyl]methanesulfonamide (CID 67915967) is N-[3-[(E)-4-[ethyl(heptyl)amino]but-2-enyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(E)-4-[ethyl(heptyl)amino]but-2-enyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(E)-4-[ethyl(heptyl)amino]but-2-enyl]phenyl]methanesulfonamide is CCCCCCCN(CC)C/C=C/Cc1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of N-[3-[(E)-4-[ethyl(heptyl)amino]but-2-enyl]phenyl]methanesulfonamide?
The InChIKey is WWLOSGGZKUYIOB-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H34N2O2S/c1-4-6-7-8-10-16-22(5-2)17-11-9-13-19-14-12-15-20(18-19)21-25(3,23)24/h9,11-12,14-15,18,21H,4-8,10,13,16-17H2,1-3H3/b11-9+.
What are the key properties of N-[3-[(E)-4-[ethyl(heptyl)amino]but-2-enyl]phenyl]methanesulfonamide?
N-[3-[(E)-4-[ethyl(heptyl)amino]but-2-enyl]phenyl]methanesulfonamide has a molecular weight of 366.57 g/mol, XLogP of 4.45, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-4-[ethyl(heptyl)amino]but-2-enyl]phenyl]methanesulfonamide is sourced from PubChem (CID 67915967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).