3-amino-2,4-difluoro-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide

C12H14F2N4O2S — CID 106103901

IUPAC3-amino-2,4-difluoro-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide
SMILESCn1ccc(CCNS(=O)(=O)c2ccc(F)c(N)c2F)n1
InChIInChI=1S/C12H14F2N4O2S/c1-18-7-5-8(17-18)4-6-16-21(19,20)10-3-2-9(13)12(15)11(10)14/h2-3,5,7,16H,4,6,15H2,1H3
InChIKeySVTMPEQDRIBBJG-UHFFFAOYSA-N
MW316.33 g/mol
LogP0.80
Rot. Bonds5

About 3-amino-2,4-difluoro-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide

3-amino-2,4-difluoro-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide (PubChem CID 106103901) has the molecular formula C12H14F2N4O2S and a molecular weight of 316.33 g/mol. Its IUPAC name is 3-amino-2,4-difluoro-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-2,4-difluoro-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide
PubChem CID106103901
Molecular FormulaC12H14F2N4O2S
Molecular Weight316.33 g/mol
Exact Mass316.08
IUPAC Name3-amino-2,4-difluoro-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide
SMILESCn1ccc(CCNS(=O)(=O)c2ccc(F)c(N)c2F)n1
InChIInChI=1S/C12H14F2N4O2S/c1-18-7-5-8(17-18)4-6-16-21(19,20)10-3-2-9(13)12(15)11(10)14/h2-3,5,7,16H,4,6,15H2,1H3
InChIKeySVTMPEQDRIBBJG-UHFFFAOYSA-N
XLogP0.80
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2,4-difluoro-N-(3-methylbutyl)benzenesulfonamide
CID 107343096
5-amino-2-fluoro-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 82882897
4-amino-2,6-dibromo-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide
CID 106103937
2-amino-3-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid
CID 106105322
4-(ethylamino)-N-[2-(1-methylpyrazol-3-yl)ethyl]pyridine-3-sulfonamide
CID 106106302
N-[2-(1-methylpyrazol-3-yl)ethyl]ethanesulfonamide
CID 104626606
3-amino-2,4-difluoro-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide
CID 106413593
2-amino-6-chloro-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide
CID 106103895
3-amino-2,4-difluoro-N-(3-hydroxybutyl)benzenesulfonamide
CID 107343624
3-amino-N-but-3-enyl-2,4-difluorobenzenesulfonamide
CID 107343822
3-amino-2,4-difluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 107343575
2,5-difluoro-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 22207747

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,4-difluoro-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-amino-2,4-difluoro-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide (CID 106103901) is 3-amino-2,4-difluoro-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-2,4-difluoro-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-amino-2,4-difluoro-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide is Cn1ccc(CCNS(=O)(=O)c2ccc(F)c(N)c2F)n1.
What is the InChIKey of 3-amino-2,4-difluoro-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide?
The InChIKey is SVTMPEQDRIBBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4O2S/c1-18-7-5-8(17-18)4-6-16-21(19,20)10-3-2-9(13)12(15)11(10)14/h2-3,5,7,16H,4,6,15H2,1H3.
What are the key properties of 3-amino-2,4-difluoro-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide?
3-amino-2,4-difluoro-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide has a molecular weight of 316.33 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,4-difluoro-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 106103901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).