4-(azetidin-3-ylmethylamino)-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

C13H14ClFN4O2S2 — CID 134477093

IUPAC4-(azetidin-3-ylmethylamino)-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2CNC2)cc1F
InChIInChI=1S/C13H14ClFN4O2S2/c14-9-3-12(23(20,21)19-13-17-1-2-22-13)10(15)4-11(9)18-7-8-5-16-6-8/h1-4,8,16,18H,5-7H2,(H,17,19)
InChIKeyUJNZKASOHZSXKG-UHFFFAOYSA-N
MW376.87 g/mol
LogP2.37
Rot. Bonds6

About 4-(azetidin-3-ylmethylamino)-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-(azetidin-3-ylmethylamino)-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134477093) has the molecular formula C13H14ClFN4O2S2 and a molecular weight of 376.87 g/mol. Its IUPAC name is 4-(azetidin-3-ylmethylamino)-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(azetidin-3-ylmethylamino)-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134477093
Molecular FormulaC13H14ClFN4O2S2
Molecular Weight376.87 g/mol
Exact Mass376.02
IUPAC Name4-(azetidin-3-ylmethylamino)-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2CNC2)cc1F
InChIInChI=1S/C13H14ClFN4O2S2/c14-9-3-12(23(20,21)19-13-17-1-2-22-13)10(15)4-11(9)18-7-8-5-16-6-8/h1-4,8,16,18H,5-7H2,(H,17,19)
InChIKeyUJNZKASOHZSXKG-UHFFFAOYSA-N
XLogP2.37
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-3-ylmethylamino)-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-(azetidin-3-ylmethylamino)-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134477093) is 4-(azetidin-3-ylmethylamino)-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(azetidin-3-ylmethylamino)-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(azetidin-3-ylmethylamino)-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2CNC2)cc1F.
What is the InChIKey of 4-(azetidin-3-ylmethylamino)-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is UJNZKASOHZSXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN4O2S2/c14-9-3-12(23(20,21)19-13-17-1-2-22-13)10(15)4-11(9)18-7-8-5-16-6-8/h1-4,8,16,18H,5-7H2,(H,17,19).
What are the key properties of 4-(azetidin-3-ylmethylamino)-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-(azetidin-3-ylmethylamino)-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 376.87 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-3-ylmethylamino)-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134477093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).