5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiatriazol-5-yl)benzenesulfonamide

C11H11N5O3S2 — CID 114913949

IUPAC5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiatriazol-5-yl)benzenesulfonamide
SMILESCOc1ccc(C#CCN)cc1S(=O)(=O)Nc1nnns1
InChIInChI=1S/C11H11N5O3S2/c1-19-9-5-4-8(3-2-6-12)7-10(9)21(17,18)14-11-13-15-16-20-11/h4-5,7H,6,12H2,1H3,(H,13,14,16)
InChIKeyNEERPYKXYJJEGT-UHFFFAOYSA-N
MW325.38 g/mol
LogP0.05
Rot. Bonds4

About 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiatriazol-5-yl)benzenesulfonamide

5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiatriazol-5-yl)benzenesulfonamide (PubChem CID 114913949) has the molecular formula C11H11N5O3S2 and a molecular weight of 325.38 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiatriazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiatriazol-5-yl)benzenesulfonamide
PubChem CID114913949
Molecular FormulaC11H11N5O3S2
Molecular Weight325.38 g/mol
Exact Mass325.03
IUPAC Name5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiatriazol-5-yl)benzenesulfonamide
SMILESCOc1ccc(C#CCN)cc1S(=O)(=O)Nc1nnns1
InChIInChI=1S/C11H11N5O3S2/c1-19-9-5-4-8(3-2-6-12)7-10(9)21(17,18)14-11-13-15-16-20-11/h4-5,7H,6,12H2,1H3,(H,13,14,16)
InChIKeyNEERPYKXYJJEGT-UHFFFAOYSA-N
XLogP0.05
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiadiazol-5-yl)benzenesulfonamide
CID 114913935
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 60845136
5-(3-aminoprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide
CID 54926911
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,2-oxazol-3-yl)benzenesulfonamide
CID 62903779
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63963333
3-methoxy-4-(thiatriazol-5-ylsulfamoyl)benzoic acid
CID 102695581
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(oxolan-3-yl)benzenesulfonamide
CID 80713056
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 116529690
methyl 4-amino-2-(thiatriazol-5-ylsulfamoyl)benzoate
CID 102931797
3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)benzenesulfonamide
CID 114913929
5-(3-aminoprop-1-ynyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 115986958
5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 60824418

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiatriazol-5-yl)benzenesulfonamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiatriazol-5-yl)benzenesulfonamide (CID 114913949) is 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiatriazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiatriazol-5-yl)benzenesulfonamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiatriazol-5-yl)benzenesulfonamide is COc1ccc(C#CCN)cc1S(=O)(=O)Nc1nnns1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiatriazol-5-yl)benzenesulfonamide?
The InChIKey is NEERPYKXYJJEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O3S2/c1-19-9-5-4-8(3-2-6-12)7-10(9)21(17,18)14-11-13-15-16-20-11/h4-5,7H,6,12H2,1H3,(H,13,14,16).
What are the key properties of 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiatriazol-5-yl)benzenesulfonamide?
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiatriazol-5-yl)benzenesulfonamide has a molecular weight of 325.38 g/mol, XLogP of 0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiatriazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 114913949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).