N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]-4-methoxybenzenesulfonamide

C17H16N2O5S2 — CID 110393835

IUPACN-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2nc(-c3ccc(O)c(O)c3)cs2)cc1
InChIInChI=1S/C17H16N2O5S2/c1-24-12-3-5-13(6-4-12)26(22,23)18-9-17-19-14(10-25-17)11-2-7-15(20)16(21)8-11/h2-8,10,18,20-21H,9H2,1H3
InChIKeyBXNRBHCLCDKEJZ-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.71
Rot. Bonds6

About N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]-4-methoxybenzenesulfonamide

N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]-4-methoxybenzenesulfonamide (PubChem CID 110393835) has the molecular formula C17H16N2O5S2 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]-4-methoxybenzenesulfonamide
PubChem CID110393835
Molecular FormulaC17H16N2O5S2
Molecular Weight392.46 g/mol
Exact Mass392.05
IUPAC NameN-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2nc(-c3ccc(O)c(O)c3)cs2)cc1
InChIInChI=1S/C17H16N2O5S2/c1-24-12-3-5-13(6-4-12)26(22,23)18-9-17-19-14(10-25-17)11-2-7-15(20)16(21)8-11/h2-8,10,18,20-21H,9H2,1H3
InChIKeyBXNRBHCLCDKEJZ-UHFFFAOYSA-N
XLogP2.71
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]benzenesulfonamide
CID 110393855
N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]-5-ethylthiophene-2-sulfonamide
CID 110393844
N-[[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]-4-propan-2-ylbenzenesulfonamide
CID 110393720
4-methoxy-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzenesulfonamide
CID 54774003
3-chloro-4-methoxy-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]benzenesulfonamide
CID 110318264
4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzene-1,2-diol
CID 170172156
4-methoxy-N-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 110317708
N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-4-methoxybenzenesulfonamide
CID 92659524
N-[(2-hydroxyphenyl)methyl]-4-methoxybenzenesulfonamide
CID 115753767
3-chloro-4-methoxy-N-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]benzenesulfonamide
CID 110318123
N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-sulfonamide
CID 167766057
4-methoxy-2,6-dimethyl-N-[(4-pyridin-2-yl-1,3-thiazol-2-yl)methyl]benzenesulfonamide
CID 110317993

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]-4-methoxybenzenesulfonamide (CID 110393835) is N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCc2nc(-c3ccc(O)c(O)c3)cs2)cc1.
What is the InChIKey of N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]-4-methoxybenzenesulfonamide?
The InChIKey is BXNRBHCLCDKEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S2/c1-24-12-3-5-13(6-4-12)26(22,23)18-9-17-19-14(10-25-17)11-2-7-15(20)16(21)8-11/h2-8,10,18,20-21H,9H2,1H3.
What are the key properties of N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]-4-methoxybenzenesulfonamide?
N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]-4-methoxybenzenesulfonamide has a molecular weight of 392.46 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 110393835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).