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

C27H31ClFN5O3S — CID 139433601

IUPAC5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(oxetan-3-yl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(C3COC3)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C27H31ClFN5O3S/c1-34(2)25-11-19(17-4-3-5-18(10-17)20-14-37-15-20)6-7-23(25)32-24-13-22(29)26(12-21(24)28)38(35,36)33-27-8-9-30-16-31-27/h3-5,8-10,12-13,16,19-20,23,25,32H,6-7,11,14-15H2,1-2H3,(H,30,31,33)/t19-,23-,25-/m0/s1
InChIKeyCVTBAZFRADUVHC-QXWFJRNPSA-N
MW560.10 g/mol
LogP4.86
Rot. Bonds8

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

5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(oxetan-3-yl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 139433601) has the molecular formula C27H31ClFN5O3S and a molecular weight of 560.10 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(oxetan-3-yl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(oxetan-3-yl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID139433601
Molecular FormulaC27H31ClFN5O3S
Molecular Weight560.10 g/mol
Exact Mass559.18
IUPAC Name5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(oxetan-3-yl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(C3COC3)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C27H31ClFN5O3S/c1-34(2)25-11-19(17-4-3-5-18(10-17)20-14-37-15-20)6-7-23(25)32-24-13-22(29)26(12-21(24)28)38(35,36)33-27-8-9-30-16-31-27/h3-5,8-10,12-13,16,19-20,23,25,32H,6-7,11,14-15H2,1-2H3,(H,30,31,33)/t19-,23-,25-/m0/s1
InChIKeyCVTBAZFRADUVHC-QXWFJRNPSA-N
XLogP4.86
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.10
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

US10457654, Example 181
CID 134429674
US10457654, Example 219
CID 134429681
US10457654, Example 225
CID 134429686
US10457654, Example 231
CID 134429691
US10457654, Example 220
CID 134429884
US10457654, Example 242
CID 134438285
US11028075, Example 34
CID 139433472
US11028075, Example 13
CID 139433498
US11028075, Example 40
CID 139433546
US11028075, Example 18
CID 139433564
US11028075, Example 6
CID 139433579
US11028075, Example 33
CID 139433580

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(oxetan-3-yl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(oxetan-3-yl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 139433601) is 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(oxetan-3-yl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(oxetan-3-yl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(oxetan-3-yl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is CN(C)[C@H]1C[C@@H](c2cccc(C3COC3)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.
What is the InChIKey of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(oxetan-3-yl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is CVTBAZFRADUVHC-QXWFJRNPSA-N. The full InChI is InChI=1S/C27H31ClFN5O3S/c1-34(2)25-11-19(17-4-3-5-18(10-17)20-14-37-15-20)6-7-23(25)32-24-13-22(29)26(12-21(24)28)38(35,36)33-27-8-9-30-16-31-27/h3-5,8-10,12-13,16,19-20,23,25,32H,6-7,11,14-15H2,1-2H3,(H,30,31,33)/t19-,23-,25-/m0/s1.
What are the key properties of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(oxetan-3-yl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(oxetan-3-yl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 560.10 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(oxetan-3-yl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 139433601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).