N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylpyrazole-3-sulfonamide

C12H13N3O3S2 — CID 104710419

IUPACN-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylpyrazole-3-sulfonamide
SMILESCn1nccc1S(=O)(=O)NCc1sccc1C#CCO
InChIInChI=1S/C12H13N3O3S2/c1-15-12(4-6-13-15)20(17,18)14-9-11-10(3-2-7-16)5-8-19-11/h4-6,8,14,16H,7,9H2,1H3
InChIKeyCATOYBQYBXTAJH-UHFFFAOYSA-N
MW311.39 g/mol
LogP0.30
Rot. Bonds4

About N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylpyrazole-3-sulfonamide

N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylpyrazole-3-sulfonamide (PubChem CID 104710419) has the molecular formula C12H13N3O3S2 and a molecular weight of 311.39 g/mol. Its IUPAC name is N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylpyrazole-3-sulfonamide.

Molecular Properties

Compound NameN-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylpyrazole-3-sulfonamide
PubChem CID104710419
Molecular FormulaC12H13N3O3S2
Molecular Weight311.39 g/mol
Exact Mass311.04
IUPAC NameN-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylpyrazole-3-sulfonamide
SMILESCn1nccc1S(=O)(=O)NCc1sccc1C#CCO
InChIInChI=1S/C12H13N3O3S2/c1-15-12(4-6-13-15)20(17,18)14-9-11-10(3-2-7-16)5-8-19-11/h4-6,8,14,16H,7,9H2,1H3
InChIKeyCATOYBQYBXTAJH-UHFFFAOYSA-N
XLogP0.30
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 50.30
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

4-chloro-N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1-methylpyrazole-5-sulfonamide
CID 106315632
N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-2-methylpyrazole-3-sulfonamide
CID 104710390
3-(3-hydroxyprop-1-ynyl)-N-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
CID 63796091
N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]cyclopentanesulfonamide
CID 105361529
4-(3-hydroxyprop-1-ynyl)-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 63303726
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylpyrazole-3-sulfonamide
CID 104710131
N-(6-hydroxyhexyl)-2-methylpyrazole-3-sulfonamide
CID 113451663
4-[2-[(methylsulfamoylamino)methyl]thiophen-3-yl]but-3-yn-1-ol
CID 114811971
2-[(2-methylpyrazol-3-yl)sulfonylamino]acetamide
CID 104709783
N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-2-methylpyrazole-3-sulfonamide
CID 104710096
5-[[(2-methylpyrazol-3-yl)sulfonylamino]methyl]furan-2-carboxylic acid
CID 104709706
2-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazole-3-sulfonamide
CID 136531661

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylpyrazole-3-sulfonamide?
The IUPAC name of N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylpyrazole-3-sulfonamide (CID 104710419) is N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylpyrazole-3-sulfonamide.
What is the SMILES notation for N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylpyrazole-3-sulfonamide?
The canonical SMILES for N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylpyrazole-3-sulfonamide is Cn1nccc1S(=O)(=O)NCc1sccc1C#CCO.
What is the InChIKey of N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylpyrazole-3-sulfonamide?
The InChIKey is CATOYBQYBXTAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S2/c1-15-12(4-6-13-15)20(17,18)14-9-11-10(3-2-7-16)5-8-19-11/h4-6,8,14,16H,7,9H2,1H3.
What are the key properties of N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylpyrazole-3-sulfonamide?
N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylpyrazole-3-sulfonamide has a molecular weight of 311.39 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylpyrazole-3-sulfonamide is sourced from PubChem (CID 104710419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).