4-[4-[[(2R)-azetidin-2-yl]methylamino]butylamino]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C16H22ClFN6O2S2 — CID 129251826

IUPAC4-[4-[[(2R)-azetidin-2-yl]methylamino]butylamino]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1cc(Cl)c(NCCCCNC[C@H]2CCN2)cc1F
InChIInChI=1S/C16H22ClFN6O2S2/c17-12-7-15(28(25,26)24-16-22-10-23-27-16)13(18)8-14(12)21-5-2-1-4-19-9-11-3-6-20-11/h7-8,10-11,19-21H,1-6,9H2,(H,22,23,24)/t11-/m1/s1
InChIKeyOZABZHBGDCSKIZ-LLVKDONJSA-N
MW448.98 g/mol
LogP2.28
Rot. Bonds11

About 4-[4-[[(2R)-azetidin-2-yl]methylamino]butylamino]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

4-[4-[[(2R)-azetidin-2-yl]methylamino]butylamino]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 129251826) has the molecular formula C16H22ClFN6O2S2 and a molecular weight of 448.98 g/mol. Its IUPAC name is 4-[4-[[(2R)-azetidin-2-yl]methylamino]butylamino]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[[(2R)-azetidin-2-yl]methylamino]butylamino]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID129251826
Molecular FormulaC16H22ClFN6O2S2
Molecular Weight448.98 g/mol
Exact Mass448.09
IUPAC Name4-[4-[[(2R)-azetidin-2-yl]methylamino]butylamino]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1cc(Cl)c(NCCCCNC[C@H]2CCN2)cc1F
InChIInChI=1S/C16H22ClFN6O2S2/c17-12-7-15(28(25,26)24-16-22-10-23-27-16)13(18)8-14(12)21-5-2-1-4-19-9-11-3-6-20-11/h7-8,10-11,19-21H,1-6,9H2,(H,22,23,24)/t11-/m1/s1
InChIKeyOZABZHBGDCSKIZ-LLVKDONJSA-N
XLogP2.28
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.98
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-fluoro-4-[4-(hydroxyamino)butylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 129258417
5-chloro-2-fluoro-4-(2-piperidin-2-ylethylamino)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 134477090
5-chloro-2-fluoro-4-[4-[2-(propylamino)ethylamino]butylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 129258459
4-(8-aminooctylamino)-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 158367208
5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[4-[[(2S,4S)-4-hydroxypyrrolidin-2-yl]methylamino]butylamino]benzenesulfonamide
CID 129243452
5-chloro-2-fluoro-4-[5-(piperidin-3-ylmethylamino)pentylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134523080
5-chloro-2-fluoro-4-[4-[[(2S,4S)-4-phenoxypyrrolidin-2-yl]methylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134523374
5-chloro-2-fluoro-4-(2-pyrrolidin-2-ylethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 161424157
5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[6-[(2S,4R)-4-hydroxypyrrolidin-2-yl]hexylamino]benzenesulfonamide
CID 149461212
5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 145336079
5-bromo-2-fluoro-4-[6-(3-hydroxyazetidin-3-yl)hexylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 152889703
5-chloro-2-fluoro-4-[4-[[(3S)-pyrrolidin-3-yl]amino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 129251785

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2R)-azetidin-2-yl]methylamino]butylamino]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[4-[[(2R)-azetidin-2-yl]methylamino]butylamino]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 129251826) is 4-[4-[[(2R)-azetidin-2-yl]methylamino]butylamino]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-[[(2R)-azetidin-2-yl]methylamino]butylamino]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-[[(2R)-azetidin-2-yl]methylamino]butylamino]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is O=S(=O)(Nc1ncns1)c1cc(Cl)c(NCCCCNC[C@H]2CCN2)cc1F.
What is the InChIKey of 4-[4-[[(2R)-azetidin-2-yl]methylamino]butylamino]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is OZABZHBGDCSKIZ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H22ClFN6O2S2/c17-12-7-15(28(25,26)24-16-22-10-23-27-16)13(18)8-14(12)21-5-2-1-4-19-9-11-3-6-20-11/h7-8,10-11,19-21H,1-6,9H2,(H,22,23,24)/t11-/m1/s1.
What are the key properties of 4-[4-[[(2R)-azetidin-2-yl]methylamino]butylamino]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[4-[[(2R)-azetidin-2-yl]methylamino]butylamino]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 448.98 g/mol, XLogP of 2.28, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2R)-azetidin-2-yl]methylamino]butylamino]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 129251826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).