(4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide

C24H23F3N4O5S2 — CID 126669005

IUPAC(4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S1(=O)CCN(c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(S(=O)(=O)Nc4ncccn4)ccc32)CC1
InChIInChI=1S/C24H23F3N4O5S2/c25-24(26,27)16-2-4-19(21(14-16)31-9-12-37(32,33)13-10-31)18-6-11-36-22-15-17(3-5-20(18)22)38(34,35)30-23-28-7-1-8-29-23/h1-5,7-8,14-15,18H,6,9-13H2,(H,28,29,30)/t18-/m1/s1
InChIKeyJWYCILFNRIJQGK-GOSISDBHSA-N
MW568.60 g/mol
LogP3.45
Rot. Bonds5

About (4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide

(4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 126669005) has the molecular formula C24H23F3N4O5S2 and a molecular weight of 568.60 g/mol. Its IUPAC name is (4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID126669005
Molecular FormulaC24H23F3N4O5S2
Molecular Weight568.60 g/mol
Exact Mass568.11
IUPAC Name(4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S1(=O)CCN(c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(S(=O)(=O)Nc4ncccn4)ccc32)CC1
InChIInChI=1S/C24H23F3N4O5S2/c25-24(26,27)16-2-4-19(21(14-16)31-9-12-37(32,33)13-10-31)18-6-11-36-22-15-17(3-5-20(18)22)38(34,35)30-23-28-7-1-8-29-23/h1-5,7-8,14-15,18H,6,9-13H2,(H,28,29,30)/t18-/m1/s1
InChIKeyJWYCILFNRIJQGK-GOSISDBHSA-N
XLogP3.45
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.60
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide with MolForge

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Related Compounds

(4S)-6-fluoro-4-[(2R,4S)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 138393286
US10239869, Example 202
CID 126649766
US10239869, Example 196
CID 126668525
US10239869, Example 40
CID 126668889
US10239869, Example 123
CID 135193621
US10239869, Example 194
CID 135193625
(4S)-6-fluoro-4-[(2R,4S)-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 145982034
(4S)-6-fluoro-4-[(2R,4S)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 155510562
US10239869, Example 203
CID 126650543
US10239869, Example 120
CID 126668609
US10239869, Example 36
CID 126668696
US10239869, Example 204
CID 126668725

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide (CID 126669005) is (4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for (4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide is O=S1(=O)CCN(c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(S(=O)(=O)Nc4ncccn4)ccc32)CC1.
What is the InChIKey of (4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is JWYCILFNRIJQGK-GOSISDBHSA-N. The full InChI is InChI=1S/C24H23F3N4O5S2/c25-24(26,27)16-2-4-19(21(14-16)31-9-12-37(32,33)13-10-31)18-6-11-36-22-15-17(3-5-20(18)22)38(34,35)30-23-28-7-1-8-29-23/h1-5,7-8,14-15,18H,6,9-13H2,(H,28,29,30)/t18-/m1/s1.
What are the key properties of (4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide?
(4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 568.60 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 126669005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).