4-(3-aminoprop-1-ynyl)-2-chloro-N-(1-methylpyrazol-3-yl)benzenesulfonamide

C13H13ClN4O2S — CID 60844317

IUPAC4-(3-aminoprop-1-ynyl)-2-chloro-N-(1-methylpyrazol-3-yl)benzenesulfonamide
SMILESCn1ccc(NS(=O)(=O)c2ccc(C#CCN)cc2Cl)n1
InChIInChI=1S/C13H13ClN4O2S/c1-18-8-6-13(16-18)17-21(19,20)12-5-4-10(3-2-7-15)9-11(12)14/h4-6,8-9H,7,15H2,1H3,(H,16,17)
InChIKeyVQTMYDUDRHPXGL-UHFFFAOYSA-N
MW324.79 g/mol
LogP1.18
Rot. Bonds3

About 4-(3-aminoprop-1-ynyl)-2-chloro-N-(1-methylpyrazol-3-yl)benzenesulfonamide

4-(3-aminoprop-1-ynyl)-2-chloro-N-(1-methylpyrazol-3-yl)benzenesulfonamide (PubChem CID 60844317) has the molecular formula C13H13ClN4O2S and a molecular weight of 324.79 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-2-chloro-N-(1-methylpyrazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-2-chloro-N-(1-methylpyrazol-3-yl)benzenesulfonamide
PubChem CID60844317
Molecular FormulaC13H13ClN4O2S
Molecular Weight324.79 g/mol
Exact Mass324.04
IUPAC Name4-(3-aminoprop-1-ynyl)-2-chloro-N-(1-methylpyrazol-3-yl)benzenesulfonamide
SMILESCn1ccc(NS(=O)(=O)c2ccc(C#CCN)cc2Cl)n1
InChIInChI=1S/C13H13ClN4O2S/c1-18-8-6-13(16-18)17-21(19,20)12-5-4-10(3-2-7-15)9-11(12)14/h4-6,8-9H,7,15H2,1H3,(H,16,17)
InChIKeyVQTMYDUDRHPXGL-UHFFFAOYSA-N
XLogP1.18
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 51.18
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

4-chloro-N-(2-methylpyrazol-3-yl)benzenesulfonamide
CID 3601935
3-chloro-2-methyl-N-(1-methyl-1H-pyrazol-5-yl)benzenesulfonamide
CID 2808894
4-methyl-N-(2-methylpyrazol-3-yl)benzenesulfonamide
CID 2808888
4-chloro-2,5-dimethyl-N-(1-methyl-1H-pyrazol-5-yl)benzene-1-sulfonamide
CID 2808908
N-[1-(3-chlorobenzyl)-1H-pyrazol-3-yl]methanesulfonamide
CID 17022658
N-[1-(3-chlorobenzyl)-1H-pyrazol-3-yl]ethanesulfonamide
CID 17022849
4-methyl-N-(1-methyl-1H-pyrazol-3-yl)benzenesulfonamide
CID 21790135
2-chloro-4-fluoro-N-(2-methylpyrazol-3-yl)benzenesulfonamide
CID 2808931
4-chloro-N-(1-methylpyrazol-3-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 25335240
2-chloro-N-[2-(1,2-dihydropyridin-6-yl)pyrazol-3-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 134424620
4-ethyl-N-(1-methylpyrazol-3-yl)benzenesulfonamide
CID 16267616
4-(aminomethyl)-N-(1-methylpyrazol-3-yl)benzenesulfonamide
CID 60808162

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-2-chloro-N-(1-methylpyrazol-3-yl)benzenesulfonamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-2-chloro-N-(1-methylpyrazol-3-yl)benzenesulfonamide (CID 60844317) is 4-(3-aminoprop-1-ynyl)-2-chloro-N-(1-methylpyrazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-2-chloro-N-(1-methylpyrazol-3-yl)benzenesulfonamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-2-chloro-N-(1-methylpyrazol-3-yl)benzenesulfonamide is Cn1ccc(NS(=O)(=O)c2ccc(C#CCN)cc2Cl)n1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-2-chloro-N-(1-methylpyrazol-3-yl)benzenesulfonamide?
The InChIKey is VQTMYDUDRHPXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2S/c1-18-8-6-13(16-18)17-21(19,20)12-5-4-10(3-2-7-15)9-11(12)14/h4-6,8-9H,7,15H2,1H3,(H,16,17).
What are the key properties of 4-(3-aminoprop-1-ynyl)-2-chloro-N-(1-methylpyrazol-3-yl)benzenesulfonamide?
4-(3-aminoprop-1-ynyl)-2-chloro-N-(1-methylpyrazol-3-yl)benzenesulfonamide has a molecular weight of 324.79 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-2-chloro-N-(1-methylpyrazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 60844317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).