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

C24H26Cl2FN5O2S — CID 134429691

IUPAC5-chloro-4-[[(1S,2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(Cl)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C24H26Cl2FN5O2S/c1-32(2)22-11-16(15-4-3-5-17(25)10-15)6-7-20(22)30-21-13-19(27)23(12-18(21)26)35(33,34)31-24-8-9-28-14-29-24/h3-5,8-10,12-14,16,20,22,30H,6-7,11H2,1-2H3,(H,28,29,31)/t16-,20-,22-/m0/s1
InChIKeyCRIZRMDRLYIJMH-BUKVSMQUSA-N
MW538.48 g/mol
LogP5.40
Rot. Bonds7

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

5-chloro-4-[[(1S,2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134429691) has the molecular formula C24H26Cl2FN5O2S and a molecular weight of 538.48 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[(1S,2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID134429691
Molecular FormulaC24H26Cl2FN5O2S
Molecular Weight538.48 g/mol
Exact Mass537.12
IUPAC Name5-chloro-4-[[(1S,2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(Cl)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C24H26Cl2FN5O2S/c1-32(2)22-11-16(15-4-3-5-17(25)10-15)6-7-20(22)30-21-13-19(27)23(12-18(21)26)35(33,34)31-24-8-9-28-14-29-24/h3-5,8-10,12-14,16,20,22,30H,6-7,11H2,1-2H3,(H,28,29,31)/t16-,20-,22-/m0/s1
InChIKeyCRIZRMDRLYIJMH-BUKVSMQUSA-N
XLogP5.40
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.48
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(1S,2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-4-[[(1S,2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 134429691) is 5-chloro-4-[[(1S,2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[(1S,2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[(1S,2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is CN(C)[C@H]1C[C@@H](c2cccc(Cl)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.
What is the InChIKey of 5-chloro-4-[[(1S,2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is CRIZRMDRLYIJMH-BUKVSMQUSA-N. The full InChI is InChI=1S/C24H26Cl2FN5O2S/c1-32(2)22-11-16(15-4-3-5-17(25)10-15)6-7-20(22)30-21-13-19(27)23(12-18(21)26)35(33,34)31-24-8-9-28-14-29-24/h3-5,8-10,12-14,16,20,22,30H,6-7,11H2,1-2H3,(H,28,29,31)/t16-,20-,22-/m0/s1.
What are the key properties of 5-chloro-4-[[(1S,2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-4-[[(1S,2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 538.48 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(1S,2S,4S)-4-(3-chlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134429691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).