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

C16H13ClN2O4S2 — CID 110393855

IUPAC3-chloro-N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1nc(-c2ccc(O)c(O)c2)cs1)c1cccc(Cl)c1
InChIInChI=1S/C16H13ClN2O4S2/c17-11-2-1-3-12(7-11)25(22,23)18-8-16-19-13(9-24-16)10-4-5-14(20)15(21)6-10/h1-7,9,18,20-21H,8H2
InChIKeyPXTGYNHDWKHHPR-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.35
Rot. Bonds5

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

3-chloro-N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]benzenesulfonamide (PubChem CID 110393855) has the molecular formula C16H13ClN2O4S2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 3-chloro-N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]benzenesulfonamide
PubChem CID110393855
Molecular FormulaC16H13ClN2O4S2
Molecular Weight396.88 g/mol
Exact Mass396.00
IUPAC Name3-chloro-N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1nc(-c2ccc(O)c(O)c2)cs1)c1cccc(Cl)c1
InChIInChI=1S/C16H13ClN2O4S2/c17-11-2-1-3-12(7-11)25(22,23)18-8-16-19-13(9-24-16)10-4-5-14(20)15(21)6-10/h1-7,9,18,20-21H,8H2
InChIKeyPXTGYNHDWKHHPR-UHFFFAOYSA-N
XLogP3.35
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]-4-methoxybenzenesulfonamide
CID 110393835
N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]-5-ethylthiophene-2-sulfonamide
CID 110393844
2-chloro-N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]benzamide
CID 110393799
N-[[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]-4-propan-2-ylbenzenesulfonamide
CID 110393720
N-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 62544339
N-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 62542554
3-chloro-4-methoxy-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]benzenesulfonamide
CID 110318264
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3-[(3-chlorophenyl)sulfonylamino]propanamide
CID 46667855
3-chloro-4-methoxy-N-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]benzenesulfonamide
CID 110318123
N-benzyl-3-chlorobenzenesulfonamide
CID 2405255
N-[(4-pyridin-2-yl-1,3-thiazol-2-yl)methyl]benzenesulfonamide
CID 110317951
N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]cyclohexanecarboxamide
CID 110393760

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]benzenesulfonamide (CID 110393855) is 3-chloro-N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]benzenesulfonamide is O=S(=O)(NCc1nc(-c2ccc(O)c(O)c2)cs1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]benzenesulfonamide?
The InChIKey is PXTGYNHDWKHHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O4S2/c17-11-2-1-3-12(7-11)25(22,23)18-8-16-19-13(9-24-16)10-4-5-14(20)15(21)6-10/h1-7,9,18,20-21H,8H2.
What are the key properties of 3-chloro-N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]benzenesulfonamide?
3-chloro-N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]benzenesulfonamide has a molecular weight of 396.88 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 110393855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).