3-(aminomethyl)-4-chloro-5-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide

C12H13ClFN3O2S2 — CID 81451042

IUPAC3-(aminomethyl)-4-chloro-5-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
SMILESCN(Cc1cscn1)S(=O)(=O)c1cc(F)c(Cl)c(CN)c1
InChIInChI=1S/C12H13ClFN3O2S2/c1-17(5-9-6-20-7-16-9)21(18,19)10-2-8(4-15)12(13)11(14)3-10/h2-3,6-7H,4-5,15H2,1H3
InChIKeyXOBHRBHRTMFLHR-UHFFFAOYSA-N
MW349.84 g/mol
LogP2.21
Rot. Bonds5

About 3-(aminomethyl)-4-chloro-5-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide

3-(aminomethyl)-4-chloro-5-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide (PubChem CID 81451042) has the molecular formula C12H13ClFN3O2S2 and a molecular weight of 349.84 g/mol. Its IUPAC name is 3-(aminomethyl)-4-chloro-5-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-chloro-5-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
PubChem CID81451042
Molecular FormulaC12H13ClFN3O2S2
Molecular Weight349.84 g/mol
Exact Mass349.01
IUPAC Name3-(aminomethyl)-4-chloro-5-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
SMILESCN(Cc1cscn1)S(=O)(=O)c1cc(F)c(Cl)c(CN)c1
InChIInChI=1S/C12H13ClFN3O2S2/c1-17(5-9-6-20-7-16-9)21(18,19)10-2-8(4-15)12(13)11(14)3-10/h2-3,6-7H,4-5,15H2,1H3
InChIKeyXOBHRBHRTMFLHR-UHFFFAOYSA-N
XLogP2.21
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-chloro-5-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-chloro-5-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide (CID 81451042) is 3-(aminomethyl)-4-chloro-5-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-chloro-5-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-chloro-5-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide is CN(Cc1cscn1)S(=O)(=O)c1cc(F)c(Cl)c(CN)c1.
What is the InChIKey of 3-(aminomethyl)-4-chloro-5-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide?
The InChIKey is XOBHRBHRTMFLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O2S2/c1-17(5-9-6-20-7-16-9)21(18,19)10-2-8(4-15)12(13)11(14)3-10/h2-3,6-7H,4-5,15H2,1H3.
What are the key properties of 3-(aminomethyl)-4-chloro-5-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide?
3-(aminomethyl)-4-chloro-5-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide has a molecular weight of 349.84 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-chloro-5-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 81451042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).