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

C13H16FN3O2S2 — CID 81427952

IUPAC3-(aminomethyl)-4-fluoro-5-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
SMILESCc1nc(CNS(=O)(=O)c2cc(C)c(F)c(CN)c2)cs1
InChIInChI=1S/C13H16FN3O2S2/c1-8-3-12(4-10(5-15)13(8)14)21(18,19)16-6-11-7-20-9(2)17-11/h3-4,7,16H,5-6,15H2,1-2H3
InChIKeyCGDZCEBVPBZOKX-UHFFFAOYSA-N
MW329.42 g/mol
LogP1.84
Rot. Bonds5

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

3-(aminomethyl)-4-fluoro-5-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide (PubChem CID 81427952) has the molecular formula C13H16FN3O2S2 and a molecular weight of 329.42 g/mol. Its IUPAC name is 3-(aminomethyl)-4-fluoro-5-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-fluoro-5-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
PubChem CID81427952
Molecular FormulaC13H16FN3O2S2
Molecular Weight329.42 g/mol
Exact Mass329.07
IUPAC Name3-(aminomethyl)-4-fluoro-5-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
SMILESCc1nc(CNS(=O)(=O)c2cc(C)c(F)c(CN)c2)cs1
InChIInChI=1S/C13H16FN3O2S2/c1-8-3-12(4-10(5-15)13(8)14)21(18,19)16-6-11-7-20-9(2)17-11/h3-4,7,16H,5-6,15H2,1-2H3
InChIKeyCGDZCEBVPBZOKX-UHFFFAOYSA-N
XLogP1.84
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 7152309
3-(aminomethyl)-4-fluoro-5-methyl-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106423882
3-(aminomethyl)-N-tert-butyl-4-fluoro-5-methylbenzenesulfonamide
CID 81435748
2,4,5-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 3238536
4-(bromomethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 65481025
5-amino-2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 61282243
2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidine-5-sulfonamide
CID 61284804
2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid
CID 61066738
3-amino-4-bromo-5-chloro-2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 103077389
2-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]phenyl]acetic acid
CID 61280702
2-bromo-4,6-difluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 61066905
3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzenesulfonamide
CID 82847743

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-fluoro-5-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-fluoro-5-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide (CID 81427952) is 3-(aminomethyl)-4-fluoro-5-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-fluoro-5-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-fluoro-5-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide is Cc1nc(CNS(=O)(=O)c2cc(C)c(F)c(CN)c2)cs1.
What is the InChIKey of 3-(aminomethyl)-4-fluoro-5-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is CGDZCEBVPBZOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2S2/c1-8-3-12(4-10(5-15)13(8)14)21(18,19)16-6-11-7-20-9(2)17-11/h3-4,7,16H,5-6,15H2,1-2H3.
What are the key properties of 3-(aminomethyl)-4-fluoro-5-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide?
3-(aminomethyl)-4-fluoro-5-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 329.42 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-fluoro-5-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 81427952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).