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

C24H24Cl3FN4O3S — CID 134429964

IUPAC5-chloro-4-[(1S,2S,4S)-4-(3,5-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cc(Cl)cc(Cl)c2)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C24H24Cl3FN4O3S/c1-32(2)20-9-14(15-7-16(25)10-17(26)8-15)3-4-21(20)35-22-12-19(28)23(11-18(22)27)36(33,34)31-24-5-6-29-13-30-24/h5-8,10-14,20-21H,3-4,9H2,1-2H3,(H,29,30,31)/t14-,20-,21-/m0/s1
InChIKeyJALUEUNLLHKOHL-WVFSVQOHSA-N
MW573.91 g/mol
LogP6.02
Rot. Bonds7

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

5-chloro-4-[(1S,2S,4S)-4-(3,5-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134429964) has the molecular formula C24H24Cl3FN4O3S and a molecular weight of 573.91 g/mol. Its IUPAC name is 5-chloro-4-[(1S,2S,4S)-4-(3,5-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[(1S,2S,4S)-4-(3,5-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID134429964
Molecular FormulaC24H24Cl3FN4O3S
Molecular Weight573.91 g/mol
Exact Mass572.06
IUPAC Name5-chloro-4-[(1S,2S,4S)-4-(3,5-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cc(Cl)cc(Cl)c2)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C24H24Cl3FN4O3S/c1-32(2)20-9-14(15-7-16(25)10-17(26)8-15)3-4-21(20)35-22-12-19(28)23(11-18(22)27)36(33,34)31-24-5-6-29-13-30-24/h5-8,10-14,20-21H,3-4,9H2,1-2H3,(H,29,30,31)/t14-,20-,21-/m0/s1
InChIKeyJALUEUNLLHKOHL-WVFSVQOHSA-N
XLogP6.02
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.91
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-chloro-4-[(1S,2S,4S)-4-(3,5-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide with MolForge

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Related Compounds

4-[2-(2-aminopyridin-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 46841500
4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-2-ylbenzenesulfonamide
CID 71718071
3-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-N-pyrimidin-4-ylbenzenesulfonamide
CID 71720480
5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 71720515
US11028075, Example 60
CID 139433529
US11028075, Example 64
CID 139433556
US11028075, Example 67
CID 139433638
US11028075, Example 63
CID 139433716
US11028075, Example 66
CID 139433736
US11028075, Example 69
CID 139433751
US11028075, Example 81
CID 139433755
US11028075, Example 86
CID 139433806

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(1S,2S,4S)-4-(3,5-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-4-[(1S,2S,4S)-4-(3,5-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 134429964) is 5-chloro-4-[(1S,2S,4S)-4-(3,5-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[(1S,2S,4S)-4-(3,5-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-4-[(1S,2S,4S)-4-(3,5-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is CN(C)[C@H]1C[C@@H](c2cc(Cl)cc(Cl)c2)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.
What is the InChIKey of 5-chloro-4-[(1S,2S,4S)-4-(3,5-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is JALUEUNLLHKOHL-WVFSVQOHSA-N. The full InChI is InChI=1S/C24H24Cl3FN4O3S/c1-32(2)20-9-14(15-7-16(25)10-17(26)8-15)3-4-21(20)35-22-12-19(28)23(11-18(22)27)36(33,34)31-24-5-6-29-13-30-24/h5-8,10-14,20-21H,3-4,9H2,1-2H3,(H,29,30,31)/t14-,20-,21-/m0/s1.
What are the key properties of 5-chloro-4-[(1S,2S,4S)-4-(3,5-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-4-[(1S,2S,4S)-4-(3,5-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 573.91 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(1S,2S,4S)-4-(3,5-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134429964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).