3-(aminomethyl)-2,4-difluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide

C11H12F2N4O2S — CID 106016034

IUPAC3-(aminomethyl)-2,4-difluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
SMILESNCc1c(F)ccc(S(=O)(=O)NCc2cn[nH]c2)c1F
InChIInChI=1S/C11H12F2N4O2S/c12-9-1-2-10(11(13)8(9)3-14)20(18,19)17-6-7-4-15-16-5-7/h1-2,4-5,17H,3,6,14H2,(H,15,16)
InChIKeyHKDIFPAARLZMLP-UHFFFAOYSA-N
MW302.31 g/mol
LogP0.63
Rot. Bonds5

About 3-(aminomethyl)-2,4-difluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide

3-(aminomethyl)-2,4-difluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide (PubChem CID 106016034) has the molecular formula C11H12F2N4O2S and a molecular weight of 302.31 g/mol. Its IUPAC name is 3-(aminomethyl)-2,4-difluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-2,4-difluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
PubChem CID106016034
Molecular FormulaC11H12F2N4O2S
Molecular Weight302.31 g/mol
Exact Mass302.06
IUPAC Name3-(aminomethyl)-2,4-difluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
SMILESNCc1c(F)ccc(S(=O)(=O)NCc2cn[nH]c2)c1F
InChIInChI=1S/C11H12F2N4O2S/c12-9-1-2-10(11(13)8(9)3-14)20(18,19)17-6-7-4-15-16-5-7/h1-2,4-5,17H,3,6,14H2,(H,15,16)
InChIKeyHKDIFPAARLZMLP-UHFFFAOYSA-N
XLogP0.63
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-2,3-difluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106016051
2-fluoro-5-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 54897316
2-fluoro-4-(methylaminomethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106016085
4-(ethylaminomethyl)-2-fluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106016137
3-fluoro-2-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 115992191
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 116529070
4-amino-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 61126765
3-(aminomethyl)-2,4-difluoro-N-pyrimidin-5-ylbenzenesulfonamide
CID 106088649
2-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 54897073
2-amino-5-bromo-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 61126768
5-(aminomethyl)-3-bromo-2-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106016086
5-(aminomethyl)-N-(1H-pyrazol-4-ylmethyl)-1H-pyrrole-3-sulfonamide
CID 114137503

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2,4-difluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-2,4-difluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide (CID 106016034) is 3-(aminomethyl)-2,4-difluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-2,4-difluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-2,4-difluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide is NCc1c(F)ccc(S(=O)(=O)NCc2cn[nH]c2)c1F.
What is the InChIKey of 3-(aminomethyl)-2,4-difluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
The InChIKey is HKDIFPAARLZMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N4O2S/c12-9-1-2-10(11(13)8(9)3-14)20(18,19)17-6-7-4-15-16-5-7/h1-2,4-5,17H,3,6,14H2,(H,15,16).
What are the key properties of 3-(aminomethyl)-2,4-difluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
3-(aminomethyl)-2,4-difluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide has a molecular weight of 302.31 g/mol, XLogP of 0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2,4-difluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106016034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).