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

C29H34ClFN4O4S — CID 139444056

IUPAC5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(oxan-4-yl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(C3CCOCC3)c2)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C29H34ClFN4O4S/c1-35(2)25-15-22(21-5-3-4-20(14-21)19-9-12-38-13-10-19)6-7-26(25)39-27-17-24(31)28(16-23(27)30)40(36,37)34-29-8-11-32-18-33-29/h3-5,8,11,14,16-19,22,25-26H,6-7,9-10,12-13,15H2,1-2H3,(H,32,33,34)/t22-,25-,26-/m0/s1
InChIKeyDOQQSSPNCRYHDL-HRNNMHKYSA-N
MW589.13 g/mol
LogP5.61
Rot. Bonds8

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

5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(oxan-4-yl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 139444056) has the molecular formula C29H34ClFN4O4S and a molecular weight of 589.13 g/mol. Its IUPAC name is 5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(oxan-4-yl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(oxan-4-yl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID139444056
Molecular FormulaC29H34ClFN4O4S
Molecular Weight589.13 g/mol
Exact Mass588.20
IUPAC Name5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(oxan-4-yl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(C3CCOCC3)c2)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C29H34ClFN4O4S/c1-35(2)25-15-22(21-5-3-4-20(14-21)19-9-12-38-13-10-19)6-7-26(25)39-27-17-24(31)28(16-23(27)30)40(36,37)34-29-8-11-32-18-33-29/h3-5,8,11,14,16-19,22,25-26H,6-7,9-10,12-13,15H2,1-2H3,(H,32,33,34)/t22-,25-,26-/m0/s1
InChIKeyDOQQSSPNCRYHDL-HRNNMHKYSA-N
XLogP5.61
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.13
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(oxan-4-yl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(oxan-4-yl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 139444056) is 5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(oxan-4-yl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(oxan-4-yl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(oxan-4-yl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is CN(C)[C@H]1C[C@@H](c2cccc(C3CCOCC3)c2)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.
What is the InChIKey of 5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(oxan-4-yl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is DOQQSSPNCRYHDL-HRNNMHKYSA-N. The full InChI is InChI=1S/C29H34ClFN4O4S/c1-35(2)25-15-22(21-5-3-4-20(14-21)19-9-12-38-13-10-19)6-7-26(25)39-27-17-24(31)28(16-23(27)30)40(36,37)34-29-8-11-32-18-33-29/h3-5,8,11,14,16-19,22,25-26H,6-7,9-10,12-13,15H2,1-2H3,(H,32,33,34)/t22-,25-,26-/m0/s1.
What are the key properties of 5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(oxan-4-yl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(oxan-4-yl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 589.13 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 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-(oxan-4-yl)phenyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 139444056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).