3-(aminomethyl)-5-chloro-2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide

C12H14ClFN4O2S — CID 106018286

IUPAC3-(aminomethyl)-5-chloro-2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCn1cc(CNS(=O)(=O)c2cc(Cl)cc(CN)c2F)cn1
InChIInChI=1S/C12H14ClFN4O2S/c1-18-7-8(5-16-18)6-17-21(19,20)11-3-10(13)2-9(4-15)12(11)14/h2-3,5,7,17H,4,6,15H2,1H3
InChIKeyCYYWFKNUNLNBEL-UHFFFAOYSA-N
MW332.79 g/mol
LogP1.15
Rot. Bonds5

About 3-(aminomethyl)-5-chloro-2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide

3-(aminomethyl)-5-chloro-2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide (PubChem CID 106018286) has the molecular formula C12H14ClFN4O2S and a molecular weight of 332.79 g/mol. Its IUPAC name is 3-(aminomethyl)-5-chloro-2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-5-chloro-2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
PubChem CID106018286
Molecular FormulaC12H14ClFN4O2S
Molecular Weight332.79 g/mol
Exact Mass332.05
IUPAC Name3-(aminomethyl)-5-chloro-2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCn1cc(CNS(=O)(=O)c2cc(Cl)cc(CN)c2F)cn1
InChIInChI=1S/C12H14ClFN4O2S/c1-18-7-8(5-16-18)6-17-21(19,20)11-3-10(13)2-9(4-15)12(11)14/h2-3,5,7,17H,4,6,15H2,1H3
InChIKeyCYYWFKNUNLNBEL-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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Related Compounds

3-amino-2-bromo-5-chloro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 62956906
5-(aminomethyl)-2-chloro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 106018200
5-(aminomethyl)-2,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 106018285
3-(aminomethyl)-5-chloro-2-fluoro-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 106069348
5-amino-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 61351156
5-chloro-N-[(1-methylpyrazol-4-yl)methyl]thiophene-2-sulfonamide
CID 22209337
2-amino-4-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 61350401
3-(aminomethyl)-5-chloro-2-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 106055679
3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 106018256
3-(aminomethyl)-5-chloro-2-fluoro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 106383910
1-chloro-N-[(1-methylpyrazol-4-yl)methyl]methanesulfonamide
CID 63665817
1-(2-aminoethyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-sulfonamide
CID 106018180

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-chloro-2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-5-chloro-2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide (CID 106018286) is 3-(aminomethyl)-5-chloro-2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-5-chloro-2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-5-chloro-2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide is Cn1cc(CNS(=O)(=O)c2cc(Cl)cc(CN)c2F)cn1.
What is the InChIKey of 3-(aminomethyl)-5-chloro-2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is CYYWFKNUNLNBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN4O2S/c1-18-7-8(5-16-18)6-17-21(19,20)11-3-10(13)2-9(4-15)12(11)14/h2-3,5,7,17H,4,6,15H2,1H3.
What are the key properties of 3-(aminomethyl)-5-chloro-2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?
3-(aminomethyl)-5-chloro-2-fluoro-N-[(1-methylpyrazol-4-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)-5-chloro-2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 106018286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).