N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-3,4-dimethylbenzenesulfonamide

C14H14N2O3S2 — CID 60812908

IUPACN-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ncc(C#CCO)s2)cc1C
InChIInChI=1S/C14H14N2O3S2/c1-10-5-6-13(8-11(10)2)21(18,19)16-14-15-9-12(20-14)4-3-7-17/h5-6,8-9,17H,7H2,1-2H3,(H,15,16)
InChIKeyWYVMGFFENICZNL-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.90
Rot. Bonds3

About N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-3,4-dimethylbenzenesulfonamide

N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-3,4-dimethylbenzenesulfonamide (PubChem CID 60812908) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-3,4-dimethylbenzenesulfonamide
PubChem CID60812908
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC NameN-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ncc(C#CCO)s2)cc1C
InChIInChI=1S/C14H14N2O3S2/c1-10-5-6-13(8-11(10)2)21(18,19)16-14-15-9-12(20-14)4-3-7-17/h5-6,8-9,17H,7H2,1-2H3,(H,15,16)
InChIKeyWYVMGFFENICZNL-UHFFFAOYSA-N
XLogP1.90
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
CID 60814249
N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-methylbenzenesulfonamide
CID 60814764
2-(dimethylsulfamoylamino)-5-(3-hydroxyprop-1-ynyl)-1,3-thiazole
CID 60814917
N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]propane-1-sulfonamide
CID 60813569
N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2-methylpyrazole-3-sulfonamide
CID 104710390
N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]cyclopentanesulfonamide
CID 105361479
2-(3-hydroxyprop-1-ynyl)-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 60822919
N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2,4-dimethylbenzamide
CID 60800833
2,6-difluoro-N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylbenzamide
CID 82798665
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-cyanobenzenesulfonamide
CID 60812944
4-cyano-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 106919709
N-tert-butyl-4-(3-hydroxyprop-1-ynyl)-3-methylbenzenesulfonamide
CID 60822555

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-3,4-dimethylbenzenesulfonamide (CID 60812908) is N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-3,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ncc(C#CCO)s2)cc1C.
What is the InChIKey of N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-3,4-dimethylbenzenesulfonamide?
The InChIKey is WYVMGFFENICZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c1-10-5-6-13(8-11(10)2)21(18,19)16-14-15-9-12(20-14)4-3-7-17/h5-6,8-9,17H,7H2,1-2H3,(H,15,16).
What are the key properties of N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-3,4-dimethylbenzenesulfonamide?
N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-3,4-dimethylbenzenesulfonamide has a molecular weight of 322.41 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 60812908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).