N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-methylbenzenesulfonamide

C14H14N2O3S2 — CID 60814764

IUPACN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2ncc(C#CCCO)s2)c1
InChIInChI=1S/C14H14N2O3S2/c1-11-5-4-7-13(9-11)21(18,19)16-14-15-10-12(20-14)6-2-3-8-17/h4-5,7,9-10,17H,3,8H2,1H3,(H,15,16)
InChIKeyXFACYLGAGWTSHT-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.99
Rot. Bonds4

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

N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-methylbenzenesulfonamide (PubChem CID 60814764) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-methylbenzenesulfonamide
PubChem CID60814764
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC NameN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2ncc(C#CCCO)s2)c1
InChIInChI=1S/C14H14N2O3S2/c1-11-5-4-7-13(9-11)21(18,19)16-14-15-10-12(20-14)6-2-3-8-17/h4-5,7,9-10,17H,3,8H2,1H3,(H,15,16)
InChIKeyXFACYLGAGWTSHT-UHFFFAOYSA-N
XLogP1.99
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.99
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

N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-3,4-dimethylbenzenesulfonamide
CID 60812908
N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-1-phenylmethanesulfonamide
CID 60815253
N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-1H-pyrazole-5-sulfonamide
CID 102693735
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-cyanobenzenesulfonamide
CID 60812944
2-hydroxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-4-methylbenzamide
CID 60805098
4-[2-(cyclopropylsulfamoylamino)-1,3-thiazol-5-yl]but-3-yn-1-ol
CID 114811712
propan-2-yl N-[[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]sulfamoyl]carbamate
CID 114465631
5-fluoro-N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
CID 60814249
3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)benzenesulfonamide
CID 114913929
N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]oxane-4-sulfonamide
CID 62048099
1-(3-fluorophenyl)-3-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]urea
CID 61029014
3-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 25044262

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-methylbenzenesulfonamide?
The IUPAC name of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-methylbenzenesulfonamide (CID 60814764) is N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-methylbenzenesulfonamide?
The canonical SMILES for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)Nc2ncc(C#CCCO)s2)c1.
What is the InChIKey of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-methylbenzenesulfonamide?
The InChIKey is XFACYLGAGWTSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c1-11-5-4-7-13(9-11)21(18,19)16-14-15-10-12(20-14)6-2-3-8-17/h4-5,7,9-10,17H,3,8H2,1H3,(H,15,16).
What are the key properties of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-methylbenzenesulfonamide?
N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-methylbenzenesulfonamide has a molecular weight of 322.41 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 60814764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).