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

C12H11N3O2S2 — CID 54926490

IUPAC4-(3-aminoprop-1-ynyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESNCC#Cc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C12H11N3O2S2/c13-7-1-2-10-3-5-11(6-4-10)19(16,17)15-12-14-8-9-18-12/h3-6,8-9H,7,13H2,(H,14,15)
InChIKeyQCZHAZGJTPJNGF-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.25
Rot. Bonds3

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

4-(3-aminoprop-1-ynyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 54926490) has the molecular formula C12H11N3O2S2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID54926490
Molecular FormulaC12H11N3O2S2
Molecular Weight293.37 g/mol
Exact Mass293.03
IUPAC Name4-(3-aminoprop-1-ynyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESNCC#Cc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C12H11N3O2S2/c13-7-1-2-10-3-5-11(6-4-10)19(16,17)15-12-14-8-9-18-12/h3-6,8-9H,7,13H2,(H,14,15)
InChIKeyQCZHAZGJTPJNGF-UHFFFAOYSA-N
XLogP1.25
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.25
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-(3-hydroxyprop-1-ynyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 60823787
4-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide
CID 60844825
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 60845136
4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 60844954
4-(2-chloroethyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 28719509
4-(methanesulfonamido)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 653937
ethane;4-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 145483672
4-benzylsulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 87471470
4-(3-aminoprop-1-ynyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
CID 116787704
4-[3-(aminomethyl)azetidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59465914
[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]azanium tetrafluoroborate
CID 139204733
4-(3-aminoprop-1-ynyl)-N-cyclopentylbenzenesulfonamide
CID 60844096

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 54926490) is 4-(3-aminoprop-1-ynyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide is NCC#Cc1ccc(S(=O)(=O)Nc2nccs2)cc1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is QCZHAZGJTPJNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S2/c13-7-1-2-10-3-5-11(6-4-10)19(16,17)15-12-14-8-9-18-12/h3-6,8-9H,7,13H2,(H,14,15).
What are the key properties of 4-(3-aminoprop-1-ynyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-(3-aminoprop-1-ynyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 293.37 g/mol, XLogP of 1.25, 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)-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 54926490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).