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

C14H16ClFN4O2S2 — CID 134477061

IUPAC4-[2-(azetidin-3-yl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCC2CNC2)cc1F
InChIInChI=1S/C14H16ClFN4O2S2/c15-10-5-13(24(21,22)20-14-19-3-4-23-14)11(16)6-12(10)18-2-1-9-7-17-8-9/h3-6,9,17-18H,1-2,7-8H2,(H,19,20)
InChIKeyKRBZMGJRGYZYBD-UHFFFAOYSA-N
MW390.89 g/mol
LogP2.76
Rot. Bonds7

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

4-[2-(azetidin-3-yl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134477061) has the molecular formula C14H16ClFN4O2S2 and a molecular weight of 390.89 g/mol. Its IUPAC name is 4-[2-(azetidin-3-yl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(azetidin-3-yl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134477061
Molecular FormulaC14H16ClFN4O2S2
Molecular Weight390.89 g/mol
Exact Mass390.04
IUPAC Name4-[2-(azetidin-3-yl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCC2CNC2)cc1F
InChIInChI=1S/C14H16ClFN4O2S2/c15-10-5-13(24(21,22)20-14-19-3-4-23-14)11(16)6-12(10)18-2-1-9-7-17-8-9/h3-6,9,17-18H,1-2,7-8H2,(H,19,20)
InChIKeyKRBZMGJRGYZYBD-UHFFFAOYSA-N
XLogP2.76
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(azetidin-3-yl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[2-(azetidin-3-yl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134477061) is 4-[2-(azetidin-3-yl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[2-(azetidin-3-yl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-(azetidin-3-yl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCC2CNC2)cc1F.
What is the InChIKey of 4-[2-(azetidin-3-yl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is KRBZMGJRGYZYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN4O2S2/c15-10-5-13(24(21,22)20-14-19-3-4-23-14)11(16)6-12(10)18-2-1-9-7-17-8-9/h3-6,9,17-18H,1-2,7-8H2,(H,19,20).
What are the key properties of 4-[2-(azetidin-3-yl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[2-(azetidin-3-yl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 390.89 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azetidin-3-yl)ethylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134477061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).