4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzenesulfonamide

C13H17FN4O2S — CID 115990498

IUPAC4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzenesulfonamide
SMILESCCc1nn(C)cc1CNc1ccc(S(N)(=O)=O)cc1F
InChIInChI=1S/C13H17FN4O2S/c1-3-12-9(8-18(2)17-12)7-16-13-5-4-10(6-11(13)14)21(15,19)20/h4-6,8,16H,3,7H2,1-2H3,(H2,15,19,20)
InChIKeyVPKJFWPXPLDXCF-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.38
Rot. Bonds5

About 4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzenesulfonamide

4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzenesulfonamide (PubChem CID 115990498) has the molecular formula C13H17FN4O2S and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzenesulfonamide
PubChem CID115990498
Molecular FormulaC13H17FN4O2S
Molecular Weight312.37 g/mol
Exact Mass312.11
IUPAC Name4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzenesulfonamide
SMILESCCc1nn(C)cc1CNc1ccc(S(N)(=O)=O)cc1F
InChIInChI=1S/C13H17FN4O2S/c1-3-12-9(8-18(2)17-12)7-16-13-5-4-10(6-11(13)14)21(15,19)20/h4-6,8,16H,3,7H2,1-2H3,(H2,15,19,20)
InChIKeyVPKJFWPXPLDXCF-UHFFFAOYSA-N
XLogP1.38
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-fluoroaniline
CID 112668861
4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid
CID 115991752
4-[(2-ethylphenyl)methylamino]-3-fluorobenzenesulfonamide
CID 64693654
5-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluoro-2-methylaniline
CID 103271245
2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine
CID 112668229
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,3-difluoroaniline
CID 112668970
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methylsulfonylaniline
CID 115989506
1-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methylbenzene-1,2-diamine
CID 112668204
3-fluoro-4-(propylamino)benzenesulfonamide
CID 60713095
4-[(2-amino-2-methylpropyl)amino]-3-fluorobenzenesulfonamide
CID 115303754
4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-N-methylbenzenesulfonamide
CID 115989655
2,5-dibromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline
CID 112668885

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzenesulfonamide?
The IUPAC name of 4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzenesulfonamide (CID 115990498) is 4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzenesulfonamide is CCc1nn(C)cc1CNc1ccc(S(N)(=O)=O)cc1F.
What is the InChIKey of 4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzenesulfonamide?
The InChIKey is VPKJFWPXPLDXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O2S/c1-3-12-9(8-18(2)17-12)7-16-13-5-4-10(6-11(13)14)21(15,19)20/h4-6,8,16H,3,7H2,1-2H3,(H2,15,19,20).
What are the key properties of 4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzenesulfonamide?
4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzenesulfonamide has a molecular weight of 312.37 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 115990498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).