[[5-chloro-4-[(1S,2S,4S)-4-(3,4-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluorophenyl]sulfonyl-pyrimidin-4-ylamino] formate

C25H24Cl3FN4O5S — CID 139433639

IUPAC[[5-chloro-4-[(1S,2S,4S)-4-(3,4-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluorophenyl]sulfonyl-pyrimidin-4-ylamino] formate
SMILESCN(C)[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)N(OC=O)c2ccncn2)cc1Cl
InChIInChI=1S/C25H24Cl3FN4O5S/c1-32(2)21-10-16(15-3-5-17(26)18(27)9-15)4-6-22(21)38-23-12-20(29)24(11-19(23)28)39(35,36)33(37-14-34)25-7-8-30-13-31-25/h3,5,7-9,11-14,16,21-22H,4,6,10H2,1-2H3/t16-,21-,22-/m0/s1
InChIKeyPHMHFEPSHIJASM-SSKFGXFMSA-N
MW617.91 g/mol
LogP5.50
Rot. Bonds9

About [[5-chloro-4-[(1S,2S,4S)-4-(3,4-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluorophenyl]sulfonyl-pyrimidin-4-ylamino] formate

[[5-chloro-4-[(1S,2S,4S)-4-(3,4-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluorophenyl]sulfonyl-pyrimidin-4-ylamino] formate (PubChem CID 139433639) has the molecular formula C25H24Cl3FN4O5S and a molecular weight of 617.91 g/mol. Its IUPAC name is [[5-chloro-4-[(1S,2S,4S)-4-(3,4-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluorophenyl]sulfonyl-pyrimidin-4-ylamino] formate.

Molecular Properties

Compound Name[[5-chloro-4-[(1S,2S,4S)-4-(3,4-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluorophenyl]sulfonyl-pyrimidin-4-ylamino] formate
PubChem CID139433639
Molecular FormulaC25H24Cl3FN4O5S
Molecular Weight617.91 g/mol
Exact Mass616.05
IUPAC Name[[5-chloro-4-[(1S,2S,4S)-4-(3,4-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluorophenyl]sulfonyl-pyrimidin-4-ylamino] formate
SMILESCN(C)[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)N(OC=O)c2ccncn2)cc1Cl
InChIInChI=1S/C25H24Cl3FN4O5S/c1-32(2)21-10-16(15-3-5-17(26)18(27)9-15)4-6-22(21)38-23-12-20(29)24(11-19(23)28)39(35,36)33(37-14-34)25-7-8-30-13-31-25/h3,5,7-9,11-14,16,21-22H,4,6,10H2,1-2H3/t16-,21-,22-/m0/s1
InChIKeyPHMHFEPSHIJASM-SSKFGXFMSA-N
XLogP5.50
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.91
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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]oxy-2-fluorophenyl]sulfonyl-pyrimidin-4-ylamino] formate?
The IUPAC name of [[5-chloro-4-[(1S,2S,4S)-4-(3,4-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluorophenyl]sulfonyl-pyrimidin-4-ylamino] formate (CID 139433639) is [[5-chloro-4-[(1S,2S,4S)-4-(3,4-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluorophenyl]sulfonyl-pyrimidin-4-ylamino] formate.
What is the SMILES notation for [[5-chloro-4-[(1S,2S,4S)-4-(3,4-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluorophenyl]sulfonyl-pyrimidin-4-ylamino] formate?
The canonical SMILES for [[5-chloro-4-[(1S,2S,4S)-4-(3,4-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluorophenyl]sulfonyl-pyrimidin-4-ylamino] formate is CN(C)[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)N(OC=O)c2ccncn2)cc1Cl.
What is the InChIKey of [[5-chloro-4-[(1S,2S,4S)-4-(3,4-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluorophenyl]sulfonyl-pyrimidin-4-ylamino] formate?
The InChIKey is PHMHFEPSHIJASM-SSKFGXFMSA-N. The full InChI is InChI=1S/C25H24Cl3FN4O5S/c1-32(2)21-10-16(15-3-5-17(26)18(27)9-15)4-6-22(21)38-23-12-20(29)24(11-19(23)28)39(35,36)33(37-14-34)25-7-8-30-13-31-25/h3,5,7-9,11-14,16,21-22H,4,6,10H2,1-2H3/t16-,21-,22-/m0/s1.
What are the key properties of [[5-chloro-4-[(1S,2S,4S)-4-(3,4-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluorophenyl]sulfonyl-pyrimidin-4-ylamino] formate?
[[5-chloro-4-[(1S,2S,4S)-4-(3,4-dichlorophenyl)-2-(dimethylamino)cyclohexyl]oxy-2-fluorophenyl]sulfonyl-pyrimidin-4-ylamino] formate has a molecular weight of 617.91 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 8 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]oxy-2-fluorophenyl]sulfonyl-pyrimidin-4-ylamino] formate is sourced from PubChem (CID 139433639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).