3-[4-(diethylsulfamoyl)phenyl]-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]prop-2-enamide

C25H35N3O3S — CID 55706454

IUPAC3-[4-(diethylsulfamoyl)phenyl]-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]prop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C=CC(=O)NCc2ccccc2CN(C)C(C)C)cc1
InChIInChI=1S/C25H35N3O3S/c1-6-28(7-2)32(30,31)24-15-12-21(13-16-24)14-17-25(29)26-18-22-10-8-9-11-23(22)19-27(5)20(3)4/h8-17,20H,6-7,18-19H2,1-5H3,(H,26,29)
InChIKeyNKDLOCGJVOGGOL-UHFFFAOYSA-N
MW457.64 g/mol
LogP3.89
Rot. Bonds11

About 3-[4-(diethylsulfamoyl)phenyl]-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]prop-2-enamide

3-[4-(diethylsulfamoyl)phenyl]-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]prop-2-enamide (PubChem CID 55706454) has the molecular formula C25H35N3O3S and a molecular weight of 457.64 g/mol. Its IUPAC name is 3-[4-(diethylsulfamoyl)phenyl]-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-(diethylsulfamoyl)phenyl]-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]prop-2-enamide
PubChem CID55706454
Molecular FormulaC25H35N3O3S
Molecular Weight457.64 g/mol
Exact Mass457.24
IUPAC Name3-[4-(diethylsulfamoyl)phenyl]-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]prop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C=CC(=O)NCc2ccccc2CN(C)C(C)C)cc1
InChIInChI=1S/C25H35N3O3S/c1-6-28(7-2)32(30,31)24-15-12-21(13-16-24)14-17-25(29)26-18-22-10-8-9-11-23(22)19-27(5)20(3)4/h8-17,20H,6-7,18-19H2,1-5H3,(H,26,29)
InChIKeyNKDLOCGJVOGGOL-UHFFFAOYSA-N
XLogP3.89
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-(diethylsulfamoyl)phenyl]-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]prop-2-enamide with MolForge

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Related Compounds

(E)-N-[(2R)-butan-2-yl]-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
CID 8712954
(E)-N-[(2-chlorophenyl)methyl]-3-[4-(dimethylsulfamoyl)phenyl]prop-2-enamide
CID 39896084
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-prop-2-enylprop-2-enamide
CID 24641034
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 26591286
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(3-phenylsulfanylpropyl)prop-2-enamide
CID 26352530
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 51144295
N-(3-anilinopropyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
CID 72690429
1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]urea
CID 52525151
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-[(1R)-1-(furan-2-yl)ethyl]prop-2-enamide
CID 9481779
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
CID 24584151
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 24640586
(E)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-phenylprop-2-enamide
CID 41266696

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylsulfamoyl)phenyl]-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]prop-2-enamide?
The IUPAC name of 3-[4-(diethylsulfamoyl)phenyl]-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]prop-2-enamide (CID 55706454) is 3-[4-(diethylsulfamoyl)phenyl]-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for 3-[4-(diethylsulfamoyl)phenyl]-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]prop-2-enamide?
The canonical SMILES for 3-[4-(diethylsulfamoyl)phenyl]-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]prop-2-enamide is CCN(CC)S(=O)(=O)c1ccc(C=CC(=O)NCc2ccccc2CN(C)C(C)C)cc1.
What is the InChIKey of 3-[4-(diethylsulfamoyl)phenyl]-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]prop-2-enamide?
The InChIKey is NKDLOCGJVOGGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3S/c1-6-28(7-2)32(30,31)24-15-12-21(13-16-24)14-17-25(29)26-18-22-10-8-9-11-23(22)19-27(5)20(3)4/h8-17,20H,6-7,18-19H2,1-5H3,(H,26,29).
What are the key properties of 3-[4-(diethylsulfamoyl)phenyl]-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]prop-2-enamide?
3-[4-(diethylsulfamoyl)phenyl]-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]prop-2-enamide has a molecular weight of 457.64 g/mol, XLogP of 3.89, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylsulfamoyl)phenyl]-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 55706454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).