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

C24H25Cl3FN5O2S — CID 139433621

IUPAC5-chloro-4-[[(1S,2S,4S)-4-(3,4-dichlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C24H25Cl3FN5O2S/c1-33(2)22-10-15(14-3-5-16(25)17(26)9-14)4-6-20(22)31-21-12-19(28)23(11-18(21)27)36(34,35)32-24-7-8-29-13-30-24/h3,5,7-9,11-13,15,20,22,31H,4,6,10H2,1-2H3,(H,29,30,32)/t15-,20-,22-/m0/s1
InChIKeySNCVWPZIWTUTEN-LVWPNOBMSA-N
MW572.92 g/mol
LogP6.06
Rot. Bonds7

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

5-chloro-4-[[(1S,2S,4S)-4-(3,4-dichlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 139433621) has the molecular formula C24H25Cl3FN5O2S and a molecular weight of 572.92 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,2S,4S)-4-(3,4-dichlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[(1S,2S,4S)-4-(3,4-dichlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID139433621
Molecular FormulaC24H25Cl3FN5O2S
Molecular Weight572.92 g/mol
Exact Mass571.08
IUPAC Name5-chloro-4-[[(1S,2S,4S)-4-(3,4-dichlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C24H25Cl3FN5O2S/c1-33(2)22-10-15(14-3-5-16(25)17(26)9-14)4-6-20(22)31-21-12-19(28)23(11-18(21)27)36(34,35)32-24-7-8-29-13-30-24/h3,5,7-9,11-13,15,20,22,31H,4,6,10H2,1-2H3,(H,29,30,32)/t15-,20-,22-/m0/s1
InChIKeySNCVWPZIWTUTEN-LVWPNOBMSA-N
XLogP6.06
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.92
LogP ≤ 56.06
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-(3,4-dichlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-4-[[(1S,2S,4S)-4-(3,4-dichlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 139433621) is 5-chloro-4-[[(1S,2S,4S)-4-(3,4-dichlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[(1S,2S,4S)-4-(3,4-dichlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[(1S,2S,4S)-4-(3,4-dichlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is CN(C)[C@H]1C[C@@H](c2ccc(Cl)c(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-(3,4-dichlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is SNCVWPZIWTUTEN-LVWPNOBMSA-N. The full InChI is InChI=1S/C24H25Cl3FN5O2S/c1-33(2)22-10-15(14-3-5-16(25)17(26)9-14)4-6-20(22)31-21-12-19(28)23(11-18(21)27)36(34,35)32-24-7-8-29-13-30-24/h3,5,7-9,11-13,15,20,22,31H,4,6,10H2,1-2H3,(H,29,30,32)/t15-,20-,22-/m0/s1.
What are the key properties of 5-chloro-4-[[(1S,2S,4S)-4-(3,4-dichlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-4-[[(1S,2S,4S)-4-(3,4-dichlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 572.92 g/mol, XLogP of 6.06, 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-(3,4-dichlorophenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 139433621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).