5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-pyrimidin-4-ylbenzenesulfonamide

C18H21ClFN5O2S — CID 118109234

IUPAC5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F
InChIInChI=1S/C18H21ClFN5O2S/c19-13-9-16(28(26,27)24-17-3-6-21-12-23-17)14(20)10-15(13)22-11-18-4-1-7-25(18)8-2-5-18/h3,6,9-10,12,22H,1-2,4-5,7-8,11H2,(H,21,23,24)
InChIKeyIATOIMGOUCQDRU-UHFFFAOYSA-N
MW425.92 g/mol
LogP3.11
Rot. Bonds6

About 5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-pyrimidin-4-ylbenzenesulfonamide

5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 118109234) has the molecular formula C18H21ClFN5O2S and a molecular weight of 425.92 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID118109234
Molecular FormulaC18H21ClFN5O2S
Molecular Weight425.92 g/mol
Exact Mass425.11
IUPAC Name5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F
InChIInChI=1S/C18H21ClFN5O2S/c19-13-9-16(28(26,27)24-17-3-6-21-12-23-17)14(20)10-15(13)22-11-18-4-1-7-25(18)8-2-5-18/h3,6,9-10,12,22H,1-2,4-5,7-8,11H2,(H,21,23,24)
InChIKeyIATOIMGOUCQDRU-UHFFFAOYSA-N
XLogP3.11
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-pyrimidin-4-ylbenzenesulfonamide (CID 118109234) is 5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-pyrimidin-4-ylbenzenesulfonamide is O=S(=O)(Nc1ccncn1)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-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is IATOIMGOUCQDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN5O2S/c19-13-9-16(28(26,27)24-17-3-6-21-12-23-17)14(20)10-15(13)22-11-18-4-1-7-25(18)8-2-5-18/h3,6,9-10,12,22H,1-2,4-5,7-8,11H2,(H,21,23,24).
What are the key properties of 5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 425.92 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 118109234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).