N-[1-(3,4-dihydroxyphenyl)-3-oxo-3-phenylprop-1-en-2-yl]-4-methylbenzenesulfonamide

C22H19NO5S — CID 91585974

IUPACN-[1-(3,4-dihydroxyphenyl)-3-oxo-3-phenylprop-1-en-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(=Cc2ccc(O)c(O)c2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H19NO5S/c1-15-7-10-18(11-8-15)29(27,28)23-19(22(26)17-5-3-2-4-6-17)13-16-9-12-20(24)21(25)14-16/h2-14,23-25H,1H3
InChIKeyRBVXDFZETDRZPU-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.61
Rot. Bonds6

About N-[1-(3,4-dihydroxyphenyl)-3-oxo-3-phenylprop-1-en-2-yl]-4-methylbenzenesulfonamide

N-[1-(3,4-dihydroxyphenyl)-3-oxo-3-phenylprop-1-en-2-yl]-4-methylbenzenesulfonamide (PubChem CID 91585974) has the molecular formula C22H19NO5S and a molecular weight of 409.46 g/mol. Its IUPAC name is N-[1-(3,4-dihydroxyphenyl)-3-oxo-3-phenylprop-1-en-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydroxyphenyl)-3-oxo-3-phenylprop-1-en-2-yl]-4-methylbenzenesulfonamide
PubChem CID91585974
Molecular FormulaC22H19NO5S
Molecular Weight409.46 g/mol
Exact Mass409.10
IUPAC NameN-[1-(3,4-dihydroxyphenyl)-3-oxo-3-phenylprop-1-en-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(=Cc2ccc(O)c(O)c2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H19NO5S/c1-15-7-10-18(11-8-15)29(27,28)23-19(22(26)17-5-3-2-4-6-17)13-16-9-12-20(24)21(25)14-16/h2-14,23-25H,1H3
InChIKeyRBVXDFZETDRZPU-UHFFFAOYSA-N
XLogP3.61
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydroxyphenyl)-3-oxo-3-phenylprop-1-en-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-(3,4-dihydroxyphenyl)-3-oxo-3-phenylprop-1-en-2-yl]-4-methylbenzenesulfonamide (CID 91585974) is N-[1-(3,4-dihydroxyphenyl)-3-oxo-3-phenylprop-1-en-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-(3,4-dihydroxyphenyl)-3-oxo-3-phenylprop-1-en-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-(3,4-dihydroxyphenyl)-3-oxo-3-phenylprop-1-en-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(=Cc2ccc(O)c(O)c2)C(=O)c2ccccc2)cc1.
What is the InChIKey of N-[1-(3,4-dihydroxyphenyl)-3-oxo-3-phenylprop-1-en-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is RBVXDFZETDRZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5S/c1-15-7-10-18(11-8-15)29(27,28)23-19(22(26)17-5-3-2-4-6-17)13-16-9-12-20(24)21(25)14-16/h2-14,23-25H,1H3.
What are the key properties of N-[1-(3,4-dihydroxyphenyl)-3-oxo-3-phenylprop-1-en-2-yl]-4-methylbenzenesulfonamide?
N-[1-(3,4-dihydroxyphenyl)-3-oxo-3-phenylprop-1-en-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 409.46 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydroxyphenyl)-3-oxo-3-phenylprop-1-en-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 91585974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).