4-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzenesulfonamide

C17H19FN4O2S — CID 165396005

IUPAC4-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzenesulfonamide
SMILESC[C@H]1[C@H](F)CN1c1nc2c(c(-c3ccc(S(N)(=O)=O)cc3)n1)CCC2
InChIInChI=1S/C17H19FN4O2S/c1-10-14(18)9-22(10)17-20-15-4-2-3-13(15)16(21-17)11-5-7-12(8-6-11)25(19,23)24/h5-8,10,14H,2-4,9H2,1H3,(H2,19,23,24)/t10-,14+/m0/s1
InChIKeyMBWGPSATMQYFEE-IINYFYTJSA-N
MW362.43 g/mol
LogP1.83
Rot. Bonds3

About 4-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzenesulfonamide

4-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzenesulfonamide (PubChem CID 165396005) has the molecular formula C17H19FN4O2S and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzenesulfonamide
PubChem CID165396005
Molecular FormulaC17H19FN4O2S
Molecular Weight362.43 g/mol
Exact Mass362.12
IUPAC Name4-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzenesulfonamide
SMILESC[C@H]1[C@H](F)CN1c1nc2c(c(-c3ccc(S(N)(=O)=O)cc3)n1)CCC2
InChIInChI=1S/C17H19FN4O2S/c1-10-14(18)9-22(10)17-20-15-4-2-3-13(15)16(21-17)11-5-7-12(8-6-11)25(19,23)24/h5-8,10,14H,2-4,9H2,1H3,(H2,19,23,24)/t10-,14+/m0/s1
InChIKeyMBWGPSATMQYFEE-IINYFYTJSA-N
XLogP1.83
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzenesulfonamide (CID 165396005) is 4-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzenesulfonamide is C[C@H]1[C@H](F)CN1c1nc2c(c(-c3ccc(S(N)(=O)=O)cc3)n1)CCC2.
What is the InChIKey of 4-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is MBWGPSATMQYFEE-IINYFYTJSA-N. The full InChI is InChI=1S/C17H19FN4O2S/c1-10-14(18)9-22(10)17-20-15-4-2-3-13(15)16(21-17)11-5-7-12(8-6-11)25(19,23)24/h5-8,10,14H,2-4,9H2,1H3,(H2,19,23,24)/t10-,14+/m0/s1.
What are the key properties of 4-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzenesulfonamide?
4-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 362.43 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S,3R)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 165396005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).