5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C16H19ClFN5O2S2 — CID 91799666

IUPAC5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F
InChIInChI=1S/C16H19ClFN5O2S2/c17-11-7-14(27(24,25)22-15-20-10-21-26-15)12(18)8-13(11)19-9-16-3-1-5-23(16)6-2-4-16/h7-8,10,19H,1-6,9H2,(H,20,21,22)
InChIKeyQJPLTUQPUCZJMX-UHFFFAOYSA-N
MW431.95 g/mol
LogP3.17
Rot. Bonds6

About 5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 91799666) has the molecular formula C16H19ClFN5O2S2 and a molecular weight of 431.95 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID91799666
Molecular FormulaC16H19ClFN5O2S2
Molecular Weight431.95 g/mol
Exact Mass431.07
IUPAC Name5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F
InChIInChI=1S/C16H19ClFN5O2S2/c17-11-7-14(27(24,25)22-15-20-10-21-26-15)12(18)8-13(11)19-9-16-3-1-5-23(16)6-2-4-16/h7-8,10,19H,1-6,9H2,(H,20,21,22)
InChIKeyQJPLTUQPUCZJMX-UHFFFAOYSA-N
XLogP3.17
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 91799666) is 5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is O=S(=O)(Nc1ncns1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is QJPLTUQPUCZJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN5O2S2/c17-11-7-14(27(24,25)22-15-20-10-21-26-15)12(18)8-13(11)19-9-16-3-1-5-23(16)6-2-4-16/h7-8,10,19H,1-6,9H2,(H,20,21,22).
What are the key properties of 5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 431.95 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 91799666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).