3-(aminomethyl)-4-chloro-5-fluoro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide

C11H11ClFN3O2S2 — CID 81458041

IUPAC3-(aminomethyl)-4-chloro-5-fluoro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
SMILESNCc1cc(S(=O)(=O)NCc2nccs2)cc(F)c1Cl
InChIInChI=1S/C11H11ClFN3O2S2/c12-11-7(5-14)3-8(4-9(11)13)20(17,18)16-6-10-15-1-2-19-10/h1-4,16H,5-6,14H2
InChIKeyMKTIOOIFNDGXJR-UHFFFAOYSA-N
MW335.81 g/mol
LogP1.87
Rot. Bonds5

About 3-(aminomethyl)-4-chloro-5-fluoro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide

3-(aminomethyl)-4-chloro-5-fluoro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide (PubChem CID 81458041) has the molecular formula C11H11ClFN3O2S2 and a molecular weight of 335.81 g/mol. Its IUPAC name is 3-(aminomethyl)-4-chloro-5-fluoro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-chloro-5-fluoro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
PubChem CID81458041
Molecular FormulaC11H11ClFN3O2S2
Molecular Weight335.81 g/mol
Exact Mass335.00
IUPAC Name3-(aminomethyl)-4-chloro-5-fluoro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
SMILESNCc1cc(S(=O)(=O)NCc2nccs2)cc(F)c1Cl
InChIInChI=1S/C11H11ClFN3O2S2/c12-11-7(5-14)3-8(4-9(11)13)20(17,18)16-6-10-15-1-2-19-10/h1-4,16H,5-6,14H2
InChIKeyMKTIOOIFNDGXJR-UHFFFAOYSA-N
XLogP1.87
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(aminomethyl)-4-chloro-5-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide
CID 81450678
3-(aminomethyl)-4-chloro-5-fluoro-N-(2-fluoroethyl)benzenesulfonamide
CID 114267220
2-(aminomethyl)-5-fluoro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 102920624
4-chloro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 110440454
3-(aminomethyl)-4-chloro-5-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 81458602
3-(aminomethyl)-4-chloro-N-(2,2-difluoroethyl)-5-fluorobenzenesulfonamide
CID 115409156
3-amino-5-fluoro-4-methoxy-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 114625412
3-(aminomethyl)-4-chloro-N-(cyclopropylmethyl)-5-fluorobenzenesulfonamide
CID 81457460
3-(aminomethyl)-4-chloro-5-fluoro-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 81457016
4-amino-3-chloro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 115329878
3-(aminomethyl)-4-chloro-5-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 81457810
3-(aminomethyl)-4-chloro-5-fluoro-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 106018152

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-chloro-5-fluoro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-chloro-5-fluoro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide (CID 81458041) is 3-(aminomethyl)-4-chloro-5-fluoro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-chloro-5-fluoro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-chloro-5-fluoro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide is NCc1cc(S(=O)(=O)NCc2nccs2)cc(F)c1Cl.
What is the InChIKey of 3-(aminomethyl)-4-chloro-5-fluoro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide?
The InChIKey is MKTIOOIFNDGXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3O2S2/c12-11-7(5-14)3-8(4-9(11)13)20(17,18)16-6-10-15-1-2-19-10/h1-4,16H,5-6,14H2.
What are the key properties of 3-(aminomethyl)-4-chloro-5-fluoro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide?
3-(aminomethyl)-4-chloro-5-fluoro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide has a molecular weight of 335.81 g/mol, XLogP of 1.87, 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-(1,3-thiazol-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 81458041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).