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

C24H24Cl3FN4O3S — CID 139433486

IUPAC5-chloro-4-[(1S,2S,4S)-4-(2,3-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(Cl)c2Cl)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C24H24Cl3FN4O3S/c1-32(2)19-10-14(15-4-3-5-16(25)24(15)27)6-7-20(19)35-21-12-18(28)22(11-17(21)26)36(33,34)31-23-8-9-29-13-30-23/h3-5,8-9,11-14,19-20H,6-7,10H2,1-2H3,(H,29,30,31)/t14-,19-,20-/m0/s1
InChIKeyPMBCMLWAFLJVBG-GKCIPKSASA-N
MW573.91 g/mol
LogP6.02
Rot. Bonds7

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

5-chloro-4-[(1S,2S,4S)-4-(2,3-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 139433486) 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-(2,3-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[(1S,2S,4S)-4-(2,3-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID139433486
Molecular FormulaC24H24Cl3FN4O3S
Molecular Weight573.91 g/mol
Exact Mass572.06
IUPAC Name5-chloro-4-[(1S,2S,4S)-4-(2,3-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(Cl)c2Cl)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C24H24Cl3FN4O3S/c1-32(2)19-10-14(15-4-3-5-16(25)24(15)27)6-7-20(19)35-21-12-18(28)22(11-17(21)26)36(33,34)31-23-8-9-29-13-30-23/h3-5,8-9,11-14,19-20H,6-7,10H2,1-2H3,(H,29,30,31)/t14-,19-,20-/m0/s1
InChIKeyPMBCMLWAFLJVBG-GKCIPKSASA-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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(1S,2S,4S)-4-(2,3-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-4-[(1S,2S,4S)-4-(2,3-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 139433486) is 5-chloro-4-[(1S,2S,4S)-4-(2,3-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[(1S,2S,4S)-4-(2,3-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-4-[(1S,2S,4S)-4-(2,3-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is CN(C)[C@H]1C[C@@H](c2cccc(Cl)c2Cl)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.
What is the InChIKey of 5-chloro-4-[(1S,2S,4S)-4-(2,3-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is PMBCMLWAFLJVBG-GKCIPKSASA-N. The full InChI is InChI=1S/C24H24Cl3FN4O3S/c1-32(2)19-10-14(15-4-3-5-16(25)24(15)27)6-7-20(19)35-21-12-18(28)22(11-17(21)26)36(33,34)31-23-8-9-29-13-30-23/h3-5,8-9,11-14,19-20H,6-7,10H2,1-2H3,(H,29,30,31)/t14-,19-,20-/m0/s1.
What are the key properties of 5-chloro-4-[(1S,2S,4S)-4-(2,3-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-4-[(1S,2S,4S)-4-(2,3-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-(2,3-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 139433486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).