N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-cyanobenzenesulfonamide

C13H10N4O2S2 — CID 60812944

IUPACN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-cyanobenzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)Nc2ncc(C#CCN)s2)c1
InChIInChI=1S/C13H10N4O2S2/c14-6-2-4-11-9-16-13(20-11)17-21(18,19)12-5-1-3-10(7-12)8-15/h1,3,5,7,9H,6,14H2,(H,16,17)
InChIKeyWLSMHXBEDMSHKM-UHFFFAOYSA-N
MW318.38 g/mol
LogP1.13
Rot. Bonds3

About N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-cyanobenzenesulfonamide

N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-cyanobenzenesulfonamide (PubChem CID 60812944) has the molecular formula C13H10N4O2S2 and a molecular weight of 318.38 g/mol. Its IUPAC name is N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-cyanobenzenesulfonamide
PubChem CID60812944
Molecular FormulaC13H10N4O2S2
Molecular Weight318.38 g/mol
Exact Mass318.02
IUPAC NameN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-cyanobenzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)Nc2ncc(C#CCN)s2)c1
InChIInChI=1S/C13H10N4O2S2/c14-6-2-4-11-9-16-13(20-11)17-21(18,19)12-5-1-3-10(7-12)8-15/h1,3,5,7,9H,6,14H2,(H,16,17)
InChIKeyWLSMHXBEDMSHKM-UHFFFAOYSA-N
XLogP1.13
TPSA108.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.13
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

N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2-cyanopyridine-3-sulfonamide
CID 106598860
N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-methylbenzenesulfonamide
CID 60814764
3-cyano-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide
CID 66905539
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]cyclopentanesulfonamide
CID 105361539
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-4-cyanobenzamide
CID 60802706
5-(3-aminoprop-1-ynyl)-N-(ethylsulfamoyl)-1,3-thiazol-2-amine
CID 114812032
N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]-3,4-dimethylbenzenesulfonamide
CID 60812908
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1,2-dimethylimidazole-4-sulfonamide
CID 62063011
5-(3-aminoprop-1-ynyl)-2-(diethylsulfamoylamino)-1,3-thiazole
CID 60815113
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylbutane-1-sulfonamide
CID 63856077
3-(3-aminoprop-1-ynyl)-N-(4-chlorophenyl)benzenesulfonamide
CID 60844800
N-(6-bromo-3-pyridinyl)-3-cyanobenzenesulfonamide
CID 103775599

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-cyanobenzenesulfonamide?
The IUPAC name of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-cyanobenzenesulfonamide (CID 60812944) is N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-cyanobenzenesulfonamide.
What is the SMILES notation for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-cyanobenzenesulfonamide?
The canonical SMILES for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-cyanobenzenesulfonamide is N#Cc1cccc(S(=O)(=O)Nc2ncc(C#CCN)s2)c1.
What is the InChIKey of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-cyanobenzenesulfonamide?
The InChIKey is WLSMHXBEDMSHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2S2/c14-6-2-4-11-9-16-13(20-11)17-21(18,19)12-5-1-3-10(7-12)8-15/h1,3,5,7,9H,6,14H2,(H,16,17).
What are the key properties of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-cyanobenzenesulfonamide?
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-cyanobenzenesulfonamide has a molecular weight of 318.38 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-cyanobenzenesulfonamide is sourced from PubChem (CID 60812944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).