(Z)-3-(tert-butylamino)-2-(4-methylphenyl)sulfonyl-1-phenylprop-2-en-1-one

C20H23NO3S — CID 5376847

IUPAC(Z)-3-(tert-butylamino)-2-(4-methylphenyl)sulfonyl-1-phenylprop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)/C(=C\NC(C)(C)C)C(=O)c2ccccc2)cc1
InChIInChI=1S/C20H23NO3S/c1-15-10-12-17(13-11-15)25(23,24)18(14-21-20(2,3)4)19(22)16-8-6-5-7-9-16/h5-14,21H,1-4H3/b18-14-
InChIKeySZYNJWSJXMBHKT-JXAWBTAJSA-N
MW357.48 g/mol
LogP3.88
Rot. Bonds5

About (Z)-3-(tert-butylamino)-2-(4-methylphenyl)sulfonyl-1-phenylprop-2-en-1-one

(Z)-3-(tert-butylamino)-2-(4-methylphenyl)sulfonyl-1-phenylprop-2-en-1-one (PubChem CID 5376847) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is (Z)-3-(tert-butylamino)-2-(4-methylphenyl)sulfonyl-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(tert-butylamino)-2-(4-methylphenyl)sulfonyl-1-phenylprop-2-en-1-one
PubChem CID5376847
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name(Z)-3-(tert-butylamino)-2-(4-methylphenyl)sulfonyl-1-phenylprop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)/C(=C\NC(C)(C)C)C(=O)c2ccccc2)cc1
InChIInChI=1S/C20H23NO3S/c1-15-10-12-17(13-11-15)25(23,24)18(14-21-20(2,3)4)19(22)16-8-6-5-7-9-16/h5-14,21H,1-4H3/b18-14-
InChIKeySZYNJWSJXMBHKT-JXAWBTAJSA-N
XLogP3.88
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(tert-butylamino)-2-(4-methylphenyl)sulfonyl-1-phenylprop-2-en-1-one?
The IUPAC name of (Z)-3-(tert-butylamino)-2-(4-methylphenyl)sulfonyl-1-phenylprop-2-en-1-one (CID 5376847) is (Z)-3-(tert-butylamino)-2-(4-methylphenyl)sulfonyl-1-phenylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-(tert-butylamino)-2-(4-methylphenyl)sulfonyl-1-phenylprop-2-en-1-one?
The canonical SMILES for (Z)-3-(tert-butylamino)-2-(4-methylphenyl)sulfonyl-1-phenylprop-2-en-1-one is Cc1ccc(S(=O)(=O)/C(=C\NC(C)(C)C)C(=O)c2ccccc2)cc1.
What is the InChIKey of (Z)-3-(tert-butylamino)-2-(4-methylphenyl)sulfonyl-1-phenylprop-2-en-1-one?
The InChIKey is SZYNJWSJXMBHKT-JXAWBTAJSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-15-10-12-17(13-11-15)25(23,24)18(14-21-20(2,3)4)19(22)16-8-6-5-7-9-16/h5-14,21H,1-4H3/b18-14-.
What are the key properties of (Z)-3-(tert-butylamino)-2-(4-methylphenyl)sulfonyl-1-phenylprop-2-en-1-one?
(Z)-3-(tert-butylamino)-2-(4-methylphenyl)sulfonyl-1-phenylprop-2-en-1-one has a molecular weight of 357.48 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(tert-butylamino)-2-(4-methylphenyl)sulfonyl-1-phenylprop-2-en-1-one is sourced from PubChem (CID 5376847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).