N-[4-(4-propan-2-ylphenyl)sulfonylphenyl]prop-2-enamide

C18H19NO3S — CID 138531780

IUPACN-[4-(4-propan-2-ylphenyl)sulfonylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C18H19NO3S/c1-4-18(20)19-15-7-11-17(12-8-15)23(21,22)16-9-5-14(6-10-16)13(2)3/h4-13H,1H2,2-3H3,(H,19,20)
InChIKeyHNGWIUWSCOQWSB-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.77
Rot. Bonds5

About N-[4-(4-propan-2-ylphenyl)sulfonylphenyl]prop-2-enamide

N-[4-(4-propan-2-ylphenyl)sulfonylphenyl]prop-2-enamide (PubChem CID 138531780) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is N-[4-(4-propan-2-ylphenyl)sulfonylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(4-propan-2-ylphenyl)sulfonylphenyl]prop-2-enamide
PubChem CID138531780
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC NameN-[4-(4-propan-2-ylphenyl)sulfonylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C18H19NO3S/c1-4-18(20)19-15-7-11-17(12-8-15)23(21,22)16-9-5-14(6-10-16)13(2)3/h4-13H,1H2,2-3H3,(H,19,20)
InChIKeyHNGWIUWSCOQWSB-UHFFFAOYSA-N
XLogP3.77
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(difluoromethylsulfonyl)phenyl]prop-2-enamide
CID 43616637
(E)-3-[4-(methylsulfamoyl)phenyl]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 25391728
1-benzyl-3-[4-(4-propan-2-ylphenyl)sulfonylphenyl]urea
CID 155612864
N-[4-[(2-sulfanylphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 102248492
N-(4-propan-2-yloxyphenyl)prop-2-enamide
CID 43616366
(E)-N-[4-(acetylsulfamoyl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1290295
(Z)-4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfonylanilino]-4-oxobut-2-enoic acid
CID 92856125
1-methyl-4-(4-propan-2-ylphenyl)sulfonylbenzene
CID 12648459
2-methyl-N-[4-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]propanamide
CID 26965637
N-[4-[1-(4-propan-2-ylphenyl)ethylsulfamoyl]phenyl]acetamide
CID 22201175
bis[4-[1-[4-(prop-2-enoylamino)phenyl]ethyl]phenyl] hydrogen phosphate
CID 68542936
(E)-N-(4-propan-2-ylphenyl)-3-pyridin-4-ylprop-2-enamide
CID 34908465

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-propan-2-ylphenyl)sulfonylphenyl]prop-2-enamide?
The IUPAC name of N-[4-(4-propan-2-ylphenyl)sulfonylphenyl]prop-2-enamide (CID 138531780) is N-[4-(4-propan-2-ylphenyl)sulfonylphenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(4-propan-2-ylphenyl)sulfonylphenyl]prop-2-enamide?
The canonical SMILES for N-[4-(4-propan-2-ylphenyl)sulfonylphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(S(=O)(=O)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of N-[4-(4-propan-2-ylphenyl)sulfonylphenyl]prop-2-enamide?
The InChIKey is HNGWIUWSCOQWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-4-18(20)19-15-7-11-17(12-8-15)23(21,22)16-9-5-14(6-10-16)13(2)3/h4-13H,1H2,2-3H3,(H,19,20).
What are the key properties of N-[4-(4-propan-2-ylphenyl)sulfonylphenyl]prop-2-enamide?
N-[4-(4-propan-2-ylphenyl)sulfonylphenyl]prop-2-enamide has a molecular weight of 329.42 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-propan-2-ylphenyl)sulfonylphenyl]prop-2-enamide is sourced from PubChem (CID 138531780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).