3-(aminomethyl)-4-chloro-5-fluoro-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide

C13H14ClFN2O2S2 — CID 81452712

IUPAC3-(aminomethyl)-4-chloro-5-fluoro-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
SMILESCN(Cc1ccsc1)S(=O)(=O)c1cc(F)c(Cl)c(CN)c1
InChIInChI=1S/C13H14ClFN2O2S2/c1-17(7-9-2-3-20-8-9)21(18,19)11-4-10(6-16)13(14)12(15)5-11/h2-5,8H,6-7,16H2,1H3
InChIKeyJSDXDXCTPKERIL-UHFFFAOYSA-N
MW348.85 g/mol
LogP2.82
Rot. Bonds5

About 3-(aminomethyl)-4-chloro-5-fluoro-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide

3-(aminomethyl)-4-chloro-5-fluoro-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide (PubChem CID 81452712) has the molecular formula C13H14ClFN2O2S2 and a molecular weight of 348.85 g/mol. Its IUPAC name is 3-(aminomethyl)-4-chloro-5-fluoro-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-chloro-5-fluoro-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
PubChem CID81452712
Molecular FormulaC13H14ClFN2O2S2
Molecular Weight348.85 g/mol
Exact Mass348.02
IUPAC Name3-(aminomethyl)-4-chloro-5-fluoro-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
SMILESCN(Cc1ccsc1)S(=O)(=O)c1cc(F)c(Cl)c(CN)c1
InChIInChI=1S/C13H14ClFN2O2S2/c1-17(7-9-2-3-20-8-9)21(18,19)11-4-10(6-16)13(14)12(15)5-11/h2-5,8H,6-7,16H2,1H3
InChIKeyJSDXDXCTPKERIL-UHFFFAOYSA-N
XLogP2.82
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.85
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(aminomethyl)-4-chloro-5-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 81451042
2-(aminomethyl)-5-fluoro-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 102920365
3-(aminomethyl)-4-chloro-N-[3-(dimethylamino)propyl]-5-fluoro-N-methylbenzenesulfonamide
CID 81450859
3-amino-4-fluoro-N,5-dimethyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 115421234
4-amino-3-chloro-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 115329710
3-(aminomethyl)-4-chloro-5-fluoro-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 81457692
3-(aminomethyl)-4-chloro-5-fluoro-N-thiophen-3-ylbenzenesulfonamide
CID 106070126
2-chloro-N-methyl-N-(thiophen-3-ylmethyl)pyrimidine-5-sulfonamide
CID 43528240
4-amino-2-chloro-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 43527986
4-hydroxy-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 43528520
4-hydrazinyl-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 43528511
3-chloro-N,4-dimethyl-5-nitro-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 9190935

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-chloro-5-fluoro-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-chloro-5-fluoro-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide (CID 81452712) is 3-(aminomethyl)-4-chloro-5-fluoro-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-chloro-5-fluoro-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-chloro-5-fluoro-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide is CN(Cc1ccsc1)S(=O)(=O)c1cc(F)c(Cl)c(CN)c1.
What is the InChIKey of 3-(aminomethyl)-4-chloro-5-fluoro-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide?
The InChIKey is JSDXDXCTPKERIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O2S2/c1-17(7-9-2-3-20-8-9)21(18,19)11-4-10(6-16)13(14)12(15)5-11/h2-5,8H,6-7,16H2,1H3.
What are the key properties of 3-(aminomethyl)-4-chloro-5-fluoro-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide?
3-(aminomethyl)-4-chloro-5-fluoro-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide has a molecular weight of 348.85 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-chloro-5-fluoro-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 81452712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).