3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide

C13H12N2O4S2 — CID 60823937

IUPAC3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2nccs2)cc1C#CCO
InChIInChI=1S/C13H12N2O4S2/c1-19-12-5-4-11(9-10(12)3-2-7-16)21(17,18)15-13-14-6-8-20-13/h4-6,8-9,16H,7H2,1H3,(H,14,15)
InChIKeyASUZGBXCRHKACO-UHFFFAOYSA-N
MW324.38 g/mol
LogP1.30
Rot. Bonds4

About 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide

3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 60823937) has the molecular formula C13H12N2O4S2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID60823937
Molecular FormulaC13H12N2O4S2
Molecular Weight324.38 g/mol
Exact Mass324.02
IUPAC Name3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2nccs2)cc1C#CCO
InChIInChI=1S/C13H12N2O4S2/c1-19-12-5-4-11(9-10(12)3-2-7-16)21(17,18)15-13-14-6-8-20-13/h4-6,8-9,16H,7H2,1H3,(H,14,15)
InChIKeyASUZGBXCRHKACO-UHFFFAOYSA-N
XLogP1.30
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide
CID 60823493
4-(3-hydroxyprop-1-ynyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 60823787
3-amino-4-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 28509857
N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide
CID 60824012
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 60845136
4-[2-(5-chloro-2-methoxyphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 58190038
3-(3-aminoprop-1-ynyl)-4-methoxy-N-(1,3-thiazol-2-yl)benzamide
CID 61033326
3-amino-4-ethyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 43256868
N-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide
CID 60961983
4-[4-bromo-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71720541
4-(3-aminoprop-1-ynyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 54926490
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methyl-N-propylbenzenesulfonamide
CID 60844074

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 60823937) is 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2nccs2)cc1C#CCO.
What is the InChIKey of 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is ASUZGBXCRHKACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S2/c1-19-12-5-4-11(9-10(12)3-2-7-16)21(17,18)15-13-14-6-8-20-13/h4-6,8-9,16H,7H2,1H3,(H,14,15).
What are the key properties of 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide?
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 324.38 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 60823937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).