(E)-N-(4-tert-butylphenyl)-3-(4-methylsulfonylphenyl)prop-2-enamide

C20H23NO3S — CID 6139845

IUPAC(E)-N-(4-tert-butylphenyl)-3-(4-methylsulfonylphenyl)prop-2-enamide
SMILESCC(C)(C)c1ccc(NC(=O)/C=C/c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H23NO3S/c1-20(2,3)16-8-10-17(11-9-16)21-19(22)14-7-15-5-12-18(13-6-15)25(4,23)24/h5-14H,1-4H3,(H,21,22)/b14-7+
InChIKeyMCYDTYURYHBNDN-VGOFMYFVSA-N
MW357.48 g/mol
LogP4.04
Rot. Bonds4

About (E)-N-(4-tert-butylphenyl)-3-(4-methylsulfonylphenyl)prop-2-enamide

(E)-N-(4-tert-butylphenyl)-3-(4-methylsulfonylphenyl)prop-2-enamide (PubChem CID 6139845) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is (E)-N-(4-tert-butylphenyl)-3-(4-methylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-tert-butylphenyl)-3-(4-methylsulfonylphenyl)prop-2-enamide
PubChem CID6139845
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name(E)-N-(4-tert-butylphenyl)-3-(4-methylsulfonylphenyl)prop-2-enamide
SMILESCC(C)(C)c1ccc(NC(=O)/C=C/c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H23NO3S/c1-20(2,3)16-8-10-17(11-9-16)21-19(22)14-7-15-5-12-18(13-6-15)25(4,23)24/h5-14H,1-4H3,(H,21,22)/b14-7+
InChIKeyMCYDTYURYHBNDN-VGOFMYFVSA-N
XLogP4.04
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.04
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-(acetylsulfamoyl)phenyl]-3-(4-tert-butylphenyl)prop-2-enamide
CID 1370866
(E)-N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 7914020
N-(4-tert-butylphenyl)-3-(4-phenylphenyl)prop-2-enamide
CID 4136318
(E)-N-(4-tert-butylphenyl)-3-pyridin-4-ylprop-2-enamide
CID 39399792
3-(4-tert-butylphenyl)-N-[4-(diethylamino)phenyl]prop-2-enamide
CID 5015585
3-(4-tert-butylphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide
CID 1317013
3-(4-tert-butylphenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 4157185
4-tert-butyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]benzamide
CID 2173598
(E)-3-(3-chlorophenyl)-N-(4-methylsulfonylphenyl)prop-2-enamide
CID 42994544
(E)-3-(3-bromophenyl)-N-(4-methylsulfonylphenyl)prop-2-enamide
CID 16551375
(E)-3-(4-tert-butylphenyl)-N-naphthalen-2-ylprop-2-enamide
CID 6273647
4-tert-butyl-N-[4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 17111353

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-tert-butylphenyl)-3-(4-methylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4-tert-butylphenyl)-3-(4-methylsulfonylphenyl)prop-2-enamide (CID 6139845) is (E)-N-(4-tert-butylphenyl)-3-(4-methylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-tert-butylphenyl)-3-(4-methylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-tert-butylphenyl)-3-(4-methylsulfonylphenyl)prop-2-enamide is CC(C)(C)c1ccc(NC(=O)/C=C/c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of (E)-N-(4-tert-butylphenyl)-3-(4-methylsulfonylphenyl)prop-2-enamide?
The InChIKey is MCYDTYURYHBNDN-VGOFMYFVSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-20(2,3)16-8-10-17(11-9-16)21-19(22)14-7-15-5-12-18(13-6-15)25(4,23)24/h5-14H,1-4H3,(H,21,22)/b14-7+.
What are the key properties of (E)-N-(4-tert-butylphenyl)-3-(4-methylsulfonylphenyl)prop-2-enamide?
(E)-N-(4-tert-butylphenyl)-3-(4-methylsulfonylphenyl)prop-2-enamide has a molecular weight of 357.48 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-tert-butylphenyl)-3-(4-methylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 6139845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).