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

C13H13N3O3S2 — CID 60845136

IUPAC5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCOc1ccc(C#CCN)cc1S(=O)(=O)Nc1nccs1
InChIInChI=1S/C13H13N3O3S2/c1-19-11-5-4-10(3-2-6-14)9-12(11)21(17,18)16-13-15-7-8-20-13/h4-5,7-9H,6,14H2,1H3,(H,15,16)
InChIKeyUCBDJGYFCIBQRT-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.26
Rot. Bonds4

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

5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 60845136) has the molecular formula C13H13N3O3S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID60845136
Molecular FormulaC13H13N3O3S2
Molecular Weight323.40 g/mol
Exact Mass323.04
IUPAC Name5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCOc1ccc(C#CCN)cc1S(=O)(=O)Nc1nccs1
InChIInChI=1S/C13H13N3O3S2/c1-19-11-5-4-10(3-2-6-14)9-12(11)21(17,18)16-13-15-7-8-20-13/h4-5,7-9H,6,14H2,1H3,(H,15,16)
InChIKeyUCBDJGYFCIBQRT-UHFFFAOYSA-N
XLogP1.26
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.26
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

5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiatriazol-5-yl)benzenesulfonamide
CID 114913949
4-(3-aminoprop-1-ynyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 54926490
5-(3-aminoprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide
CID 54926911
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiadiazol-5-yl)benzenesulfonamide
CID 114913935
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,2-oxazol-3-yl)benzenesulfonamide
CID 62903779
4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 60844954
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 60823937
3-amino-4-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 28509857
3-methoxy-4-(1,3-thiazol-2-ylsulfamoyl)benzoic acid
CID 102694633
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63963333
3-(3-aminoprop-1-ynyl)-4-methoxy-N-(1,3-thiazol-2-yl)benzamide
CID 61033326
2-methoxy-4,6-dimethyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 110759565

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 60845136) is 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide is COc1ccc(C#CCN)cc1S(=O)(=O)Nc1nccs1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is UCBDJGYFCIBQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S2/c1-19-11-5-4-10(3-2-6-14)9-12(11)21(17,18)16-13-15-7-8-20-13/h4-5,7-9H,6,14H2,1H3,(H,15,16).
What are the key properties of 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 323.40 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 60845136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).