5-amino-2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]benzenesulfonamide

C12H14F2N4O2S — CID 163538286

IUPAC5-amino-2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]benzenesulfonamide
SMILESCn1nc(C(C)(F)F)cc1-c1ccc(N)cc1S(N)(=O)=O
InChIInChI=1S/C12H14F2N4O2S/c1-12(13,14)11-6-9(18(2)17-11)8-4-3-7(15)5-10(8)21(16,19)20/h3-6H,15H2,1-2H3,(H2,16,19,20)
InChIKeyDYWPPTGJLHQIKB-UHFFFAOYSA-N
MW316.33 g/mol
LogP1.43
Rot. Bonds3

About 5-amino-2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]benzenesulfonamide

5-amino-2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]benzenesulfonamide (PubChem CID 163538286) has the molecular formula C12H14F2N4O2S and a molecular weight of 316.33 g/mol. Its IUPAC name is 5-amino-2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]benzenesulfonamide
PubChem CID163538286
Molecular FormulaC12H14F2N4O2S
Molecular Weight316.33 g/mol
Exact Mass316.08
IUPAC Name5-amino-2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]benzenesulfonamide
SMILESCn1nc(C(C)(F)F)cc1-c1ccc(N)cc1S(N)(=O)=O
InChIInChI=1S/C12H14F2N4O2S/c1-12(13,14)11-6-9(18(2)17-11)8-4-3-7(15)5-10(8)21(16,19)20/h3-6H,15H2,1-2H3,(H2,16,19,20)
InChIKeyDYWPPTGJLHQIKB-UHFFFAOYSA-N
XLogP1.43
TPSA104.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]benzenesulfonamide?
The IUPAC name of 5-amino-2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]benzenesulfonamide (CID 163538286) is 5-amino-2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 5-amino-2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]benzenesulfonamide?
The canonical SMILES for 5-amino-2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]benzenesulfonamide is Cn1nc(C(C)(F)F)cc1-c1ccc(N)cc1S(N)(=O)=O.
What is the InChIKey of 5-amino-2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]benzenesulfonamide?
The InChIKey is DYWPPTGJLHQIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4O2S/c1-12(13,14)11-6-9(18(2)17-11)8-4-3-7(15)5-10(8)21(16,19)20/h3-6H,15H2,1-2H3,(H2,16,19,20).
What are the key properties of 5-amino-2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]benzenesulfonamide?
5-amino-2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]benzenesulfonamide has a molecular weight of 316.33 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 163538286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).