N-[6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]methanesulfonamide

C20H22F2N4O5S2 — CID 165395778

IUPACN-[6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]methanesulfonamide
SMILESC[C@H]1[C@H](O)CN1c1nc(-c2ccc3c(c2)S(=O)(=O)CC3NS(C)(=O)=O)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C20H22F2N4O5S2/c1-10-15(27)8-26(10)19-23-17(13-5-6-20(21,22)18(13)24-19)11-3-4-12-14(25-32(2,28)29)9-33(30,31)16(12)7-11/h3-4,7,10,14-15,25,27H,5-6,8-9H2,1-2H3/t10-,14?,15+/m0/s1
InChIKeyZXVCOTFQXQXYSO-KCVIPRPTSA-N
MW500.55 g/mol
LogP1.13
Rot. Bonds4

About N-[6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]methanesulfonamide

N-[6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]methanesulfonamide (PubChem CID 165395778) has the molecular formula C20H22F2N4O5S2 and a molecular weight of 500.55 g/mol. Its IUPAC name is N-[6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]methanesulfonamide
PubChem CID165395778
Molecular FormulaC20H22F2N4O5S2
Molecular Weight500.55 g/mol
Exact Mass500.10
IUPAC NameN-[6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]methanesulfonamide
SMILESC[C@H]1[C@H](O)CN1c1nc(-c2ccc3c(c2)S(=O)(=O)CC3NS(C)(=O)=O)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C20H22F2N4O5S2/c1-10-15(27)8-26(10)19-23-17(13-5-6-20(21,22)18(13)24-19)11-3-4-12-14(25-32(2,28)29)9-33(30,31)16(12)7-11/h3-4,7,10,14-15,25,27H,5-6,8-9H2,1-2H3/t10-,14?,15+/m0/s1
InChIKeyZXVCOTFQXQXYSO-KCVIPRPTSA-N
XLogP1.13
TPSA129.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]methanesulfonamide?
The IUPAC name of N-[6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]methanesulfonamide (CID 165395778) is N-[6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]methanesulfonamide.
What is the SMILES notation for N-[6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]methanesulfonamide?
The canonical SMILES for N-[6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]methanesulfonamide is C[C@H]1[C@H](O)CN1c1nc(-c2ccc3c(c2)S(=O)(=O)CC3NS(C)(=O)=O)c2c(n1)C(F)(F)CC2.
What is the InChIKey of N-[6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]methanesulfonamide?
The InChIKey is ZXVCOTFQXQXYSO-KCVIPRPTSA-N. The full InChI is InChI=1S/C20H22F2N4O5S2/c1-10-15(27)8-26(10)19-23-17(13-5-6-20(21,22)18(13)24-19)11-3-4-12-14(25-32(2,28)29)9-33(30,31)16(12)7-11/h3-4,7,10,14-15,25,27H,5-6,8-9H2,1-2H3/t10-,14?,15+/m0/s1.
What are the key properties of N-[6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]methanesulfonamide?
N-[6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]methanesulfonamide has a molecular weight of 500.55 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]methanesulfonamide is sourced from PubChem (CID 165395778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).