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

C12H14ClFN4O2S — CID 106076500

IUPAC3-(aminomethyl)-4-chloro-5-fluoro-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
SMILESCn1ccc(CNS(=O)(=O)c2cc(F)c(Cl)c(CN)c2)n1
InChIInChI=1S/C12H14ClFN4O2S/c1-18-3-2-9(17-18)7-16-21(19,20)10-4-8(6-15)12(13)11(14)5-10/h2-5,16H,6-7,15H2,1H3
InChIKeyOPOUWQJQGGQJRF-UHFFFAOYSA-N
MW332.79 g/mol
LogP1.15
Rot. Bonds5

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

3-(aminomethyl)-4-chloro-5-fluoro-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide (PubChem CID 106076500) 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-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-chloro-5-fluoro-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
PubChem CID106076500
Molecular FormulaC12H14ClFN4O2S
Molecular Weight332.79 g/mol
Exact Mass332.05
IUPAC Name3-(aminomethyl)-4-chloro-5-fluoro-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
SMILESCn1ccc(CNS(=O)(=O)c2cc(F)c(Cl)c(CN)c2)n1
InChIInChI=1S/C12H14ClFN4O2S/c1-18-3-2-9(17-18)7-16-21(19,20)10-4-8(6-15)12(13)11(14)5-10/h2-5,16H,6-7,15H2,1H3
InChIKeyOPOUWQJQGGQJRF-UHFFFAOYSA-N
XLogP1.15
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-chloro-5-fluoro-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-chloro-5-fluoro-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide (CID 106076500) is 3-(aminomethyl)-4-chloro-5-fluoro-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-chloro-5-fluoro-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-chloro-5-fluoro-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide is Cn1ccc(CNS(=O)(=O)c2cc(F)c(Cl)c(CN)c2)n1.
What is the InChIKey of 3-(aminomethyl)-4-chloro-5-fluoro-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is OPOUWQJQGGQJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN4O2S/c1-18-3-2-9(17-18)7-16-21(19,20)10-4-8(6-15)12(13)11(14)5-10/h2-5,16H,6-7,15H2,1H3.
What are the key properties of 3-(aminomethyl)-4-chloro-5-fluoro-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide?
3-(aminomethyl)-4-chloro-5-fluoro-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 332.79 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-chloro-5-fluoro-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 106076500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).