4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

C27H29F4N5O3S — CID 139433665

IUPAC4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1N1CCOc2cc(S(=O)(=O)Nc3ccncn3)c(F)cc21
InChIInChI=1S/C27H29F4N5O3S/c1-35(2)22-13-18(17-4-3-5-19(12-17)27(29,30)31)6-7-21(22)36-10-11-39-24-15-25(20(28)14-23(24)36)40(37,38)34-26-8-9-32-16-33-26/h3-5,8-9,12,14-16,18,21-22H,6-7,10-11,13H2,1-2H3,(H,32,33,34)/t18-,21-,22-/m0/s1
InChIKeyVPQHZKUBZIAOHS-NYVOZVTQSA-N
MW579.62 g/mol
LogP4.90
Rot. Bonds6

About 4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (PubChem CID 139433665) has the molecular formula C27H29F4N5O3S and a molecular weight of 579.62 g/mol. Its IUPAC name is 4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
PubChem CID139433665
Molecular FormulaC27H29F4N5O3S
Molecular Weight579.62 g/mol
Exact Mass579.19
IUPAC Name4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1N1CCOc2cc(S(=O)(=O)Nc3ccncn3)c(F)cc21
InChIInChI=1S/C27H29F4N5O3S/c1-35(2)22-13-18(17-4-3-5-19(12-17)27(29,30)31)6-7-21(22)36-10-11-39-24-15-25(20(28)14-23(24)36)40(37,38)34-26-8-9-32-16-33-26/h3-5,8-9,12,14-16,18,21-22H,6-7,10-11,13H2,1-2H3,(H,32,33,34)/t18-,21-,22-/m0/s1
InChIKeyVPQHZKUBZIAOHS-NYVOZVTQSA-N
XLogP4.90
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.62
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-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 40
CID 126668889
N-[5-(2-amino-8-cyclohexyloxy-4-methylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 135197630
(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
4-(2-cyano-4-(trifluoromethyl)phenyl)-N-(pyrimidin-4-yl)-3,4-dihydro-2H-benzo[b][1,4]oxazine-7-sulfonamide
CID 71711696
N-pyrimidin-4-yl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 89761742
US10239869, Example 120
CID 126668609
US10239869, Example 198
CID 126668927
US10239869, Example 119
CID 135193619
US10239869, Example 121
CID 135193620
2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 135197569

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (CID 139433665) is 4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for 4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for 4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is CN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1N1CCOc2cc(S(=O)(=O)Nc3ccncn3)c(F)cc21.
What is the InChIKey of 4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The InChIKey is VPQHZKUBZIAOHS-NYVOZVTQSA-N. The full InChI is InChI=1S/C27H29F4N5O3S/c1-35(2)22-13-18(17-4-3-5-19(12-17)27(29,30)31)6-7-21(22)36-10-11-39-24-15-25(20(28)14-23(24)36)40(37,38)34-26-8-9-32-16-33-26/h3-5,8-9,12,14-16,18,21-22H,6-7,10-11,13H2,1-2H3,(H,32,33,34)/t18-,21-,22-/m0/s1.
What are the key properties of 4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide has a molecular weight of 579.62 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 139433665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).