N-[5-(3-amino-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide

C9H9FN4O2S2 — CID 82176883

IUPACN-[5-(3-amino-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1nnc(-c2ccc(F)c(N)c2)s1
InChIInChI=1S/C9H9FN4O2S2/c1-18(15,16)14-9-13-12-8(17-9)5-2-3-6(10)7(11)4-5/h2-4H,11H2,1H3,(H,13,14)
InChIKeyCHWGPTIEWUSYPO-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.30
Rot. Bonds3

About N-[5-(3-amino-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide

N-[5-(3-amino-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide (PubChem CID 82176883) has the molecular formula C9H9FN4O2S2 and a molecular weight of 288.33 g/mol. Its IUPAC name is N-[5-(3-amino-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-(3-amino-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide
PubChem CID82176883
Molecular FormulaC9H9FN4O2S2
Molecular Weight288.33 g/mol
Exact Mass288.02
IUPAC NameN-[5-(3-amino-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1nnc(-c2ccc(F)c(N)c2)s1
InChIInChI=1S/C9H9FN4O2S2/c1-18(15,16)14-9-13-12-8(17-9)5-2-3-6(10)7(11)4-5/h2-4H,11H2,1H3,(H,13,14)
InChIKeyCHWGPTIEWUSYPO-UHFFFAOYSA-N
XLogP1.30
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-amino-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide?
The IUPAC name of N-[5-(3-amino-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide (CID 82176883) is N-[5-(3-amino-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide.
What is the SMILES notation for N-[5-(3-amino-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide?
The canonical SMILES for N-[5-(3-amino-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide is CS(=O)(=O)Nc1nnc(-c2ccc(F)c(N)c2)s1.
What is the InChIKey of N-[5-(3-amino-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide?
The InChIKey is CHWGPTIEWUSYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN4O2S2/c1-18(15,16)14-9-13-12-8(17-9)5-2-3-6(10)7(11)4-5/h2-4H,11H2,1H3,(H,13,14).
What are the key properties of N-[5-(3-amino-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide?
N-[5-(3-amino-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide has a molecular weight of 288.33 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-amino-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide is sourced from PubChem (CID 82176883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).