4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide

C26H29F4N5O3S — CID 134429702

IUPAC4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1N[C@H]1CC[C@H](c2cccc(C(F)(F)F)c2)C[C@@H]1N(C)C
InChIInChI=1S/C26H29F4N5O3S/c1-35(2)22-12-17(16-5-4-6-18(11-16)26(28,29)30)7-8-20(22)33-21-13-19(27)24(14-23(21)38-3)39(36,37)34-25-9-10-31-15-32-25/h4-6,9-11,13-15,17,20,22,33H,7-8,12H2,1-3H3,(H,31,32,34)/t17-,20-,22-/m0/s1
InChIKeyIQGWWHZILGDVJH-XJABCFGWSA-N
MW567.61 g/mol
LogP5.12
Rot. Bonds8

About 4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide

4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134429702) has the molecular formula C26H29F4N5O3S and a molecular weight of 567.61 g/mol. Its IUPAC name is 4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID134429702
Molecular FormulaC26H29F4N5O3S
Molecular Weight567.61 g/mol
Exact Mass567.19
IUPAC Name4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1N[C@H]1CC[C@H](c2cccc(C(F)(F)F)c2)C[C@@H]1N(C)C
InChIInChI=1S/C26H29F4N5O3S/c1-35(2)22-12-17(16-5-4-6-18(11-16)26(28,29)30)7-8-20(22)33-21-13-19(27)24(14-23(21)38-3)39(36,37)34-25-9-10-31-15-32-25/h4-6,9-11,13-15,17,20,22,33H,7-8,12H2,1-3H3,(H,31,32,34)/t17-,20-,22-/m0/s1
InChIKeyIQGWWHZILGDVJH-XJABCFGWSA-N
XLogP5.12
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.61
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide with MolForge

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Related Compounds

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
US10668067, Example 1-81
CID 134201237
US10668067, Example 1-85
CID 134201294
US10668067, Example 1-87
CID 134201301
US10457654, Example 225
CID 134429686
N-[2-(dimethylamino)ethyl]-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 139390037
US11028075, Example 61
CID 139433460
US11028075, Example 5
CID 139433605
US11028075, Example 47
CID 139433613
US11028075, Example 2
CID 139433665
US11028075, Example 19
CID 139433681

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide (CID 134429702) is 4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide is COc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1N[C@H]1CC[C@H](c2cccc(C(F)(F)F)c2)C[C@@H]1N(C)C.
What is the InChIKey of 4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is IQGWWHZILGDVJH-XJABCFGWSA-N. The full InChI is InChI=1S/C26H29F4N5O3S/c1-35(2)22-12-17(16-5-4-6-18(11-16)26(28,29)30)7-8-20(22)33-21-13-19(27)24(14-23(21)38-3)39(36,37)34-25-9-10-31-15-32-25/h4-6,9-11,13-15,17,20,22,33H,7-8,12H2,1-3H3,(H,31,32,34)/t17-,20-,22-/m0/s1.
What are the key properties of 4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide?
4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 567.61 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 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]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134429702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).