N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-2-methyl-1,3-thiazole-5-sulfonamide

C13H12FN3O2S2 — CID 103415599

IUPACN-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-2-methyl-1,3-thiazole-5-sulfonamide
SMILESCc1ncc(S(=O)(=O)Nc2ccc(C#CCN)c(F)c2)s1
InChIInChI=1S/C13H12FN3O2S2/c1-9-16-8-13(20-9)21(18,19)17-11-5-4-10(3-2-6-15)12(14)7-11/h4-5,7-8,17H,6,15H2,1H3
InChIKeyPAXPFAYOIKSVSW-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.70
Rot. Bonds3

About N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-2-methyl-1,3-thiazole-5-sulfonamide

N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-2-methyl-1,3-thiazole-5-sulfonamide (PubChem CID 103415599) has the molecular formula C13H12FN3O2S2 and a molecular weight of 325.39 g/mol. Its IUPAC name is N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-2-methyl-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound NameN-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-2-methyl-1,3-thiazole-5-sulfonamide
PubChem CID103415599
Molecular FormulaC13H12FN3O2S2
Molecular Weight325.39 g/mol
Exact Mass325.04
IUPAC NameN-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-2-methyl-1,3-thiazole-5-sulfonamide
SMILESCc1ncc(S(=O)(=O)Nc2ccc(C#CCN)c(F)c2)s1
InChIInChI=1S/C13H12FN3O2S2/c1-9-16-8-13(20-9)21(18,19)17-11-5-4-10(3-2-6-15)12(14)7-11/h4-5,7-8,17H,6,15H2,1H3
InChIKeyPAXPFAYOIKSVSW-UHFFFAOYSA-N
XLogP1.70
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-2-methyl-1,3-thiazole-5-sulfonamide?
The IUPAC name of N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-2-methyl-1,3-thiazole-5-sulfonamide (CID 103415599) is N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-2-methyl-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-2-methyl-1,3-thiazole-5-sulfonamide?
The canonical SMILES for N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-2-methyl-1,3-thiazole-5-sulfonamide is Cc1ncc(S(=O)(=O)Nc2ccc(C#CCN)c(F)c2)s1.
What is the InChIKey of N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-2-methyl-1,3-thiazole-5-sulfonamide?
The InChIKey is PAXPFAYOIKSVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2S2/c1-9-16-8-13(20-9)21(18,19)17-11-5-4-10(3-2-6-15)12(14)7-11/h4-5,7-8,17H,6,15H2,1H3.
What are the key properties of N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-2-methyl-1,3-thiazole-5-sulfonamide?
N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-2-methyl-1,3-thiazole-5-sulfonamide has a molecular weight of 325.39 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-2-methyl-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 103415599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).