3-(aminomethyl)-4-chloro-5-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide

C12H14ClFN4O2S — CID 106015577

IUPAC3-(aminomethyl)-4-chloro-5-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
SMILESCc1[nH]ncc1CNS(=O)(=O)c1cc(F)c(Cl)c(CN)c1
InChIInChI=1S/C12H14ClFN4O2S/c1-7-9(5-16-18-7)6-17-21(19,20)10-2-8(4-15)12(13)11(14)3-10/h2-3,5,17H,4,6,15H2,1H3,(H,16,18)
InChIKeyZFISRVACRFQBOH-UHFFFAOYSA-N
MW332.79 g/mol
LogP1.45
Rot. Bonds5

About 3-(aminomethyl)-4-chloro-5-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide

3-(aminomethyl)-4-chloro-5-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide (PubChem CID 106015577) has the molecular formula C12H14ClFN4O2S and a molecular weight of 332.79 g/mol. Its IUPAC name is 3-(aminomethyl)-4-chloro-5-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-chloro-5-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
PubChem CID106015577
Molecular FormulaC12H14ClFN4O2S
Molecular Weight332.79 g/mol
Exact Mass332.05
IUPAC Name3-(aminomethyl)-4-chloro-5-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
SMILESCc1[nH]ncc1CNS(=O)(=O)c1cc(F)c(Cl)c(CN)c1
InChIInChI=1S/C12H14ClFN4O2S/c1-7-9(5-16-18-7)6-17-21(19,20)10-2-8(4-15)12(13)11(14)3-10/h2-3,5,17H,4,6,15H2,1H3,(H,16,18)
InChIKeyZFISRVACRFQBOH-UHFFFAOYSA-N
XLogP1.45
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-chloro-5-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-chloro-5-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide (CID 106015577) is 3-(aminomethyl)-4-chloro-5-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-chloro-5-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-chloro-5-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide is Cc1[nH]ncc1CNS(=O)(=O)c1cc(F)c(Cl)c(CN)c1.
What is the InChIKey of 3-(aminomethyl)-4-chloro-5-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is ZFISRVACRFQBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN4O2S/c1-7-9(5-16-18-7)6-17-21(19,20)10-2-8(4-15)12(13)11(14)3-10/h2-3,5,17H,4,6,15H2,1H3,(H,16,18).
What are the key properties of 3-(aminomethyl)-4-chloro-5-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide?
3-(aminomethyl)-4-chloro-5-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 332.79 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-chloro-5-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 106015577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).