1-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(4-ethylsulfonylphenyl)urea

C26H21Cl2FN4O4S — CID 135364002

IUPAC1-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(4-ethylsulfonylphenyl)urea
SMILESCCS(=O)(=O)c1ccc(NC(=O)Nc2cc(Cl)c(C3(c4noc(-c5ccc(F)cc5)n4)CC3)c(Cl)c2)cc1
InChIInChI=1S/C26H21Cl2FN4O4S/c1-2-38(35,36)19-9-7-17(8-10-19)30-25(34)31-18-13-20(27)22(21(28)14-18)26(11-12-26)24-32-23(37-33-24)15-3-5-16(29)6-4-15/h3-10,13-14H,2,11-12H2,1H3,(H2,30,31,34)
InChIKeyWIMOBAHMUTUDSD-UHFFFAOYSA-N
MW575.45 g/mol
LogP6.70
Rot. Bonds7

About 1-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(4-ethylsulfonylphenyl)urea

1-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(4-ethylsulfonylphenyl)urea (PubChem CID 135364002) has the molecular formula C26H21Cl2FN4O4S and a molecular weight of 575.45 g/mol. Its IUPAC name is 1-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(4-ethylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(4-ethylsulfonylphenyl)urea
PubChem CID135364002
Molecular FormulaC26H21Cl2FN4O4S
Molecular Weight575.45 g/mol
Exact Mass574.06
IUPAC Name1-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(4-ethylsulfonylphenyl)urea
SMILESCCS(=O)(=O)c1ccc(NC(=O)Nc2cc(Cl)c(C3(c4noc(-c5ccc(F)cc5)n4)CC3)c(Cl)c2)cc1
InChIInChI=1S/C26H21Cl2FN4O4S/c1-2-38(35,36)19-9-7-17(8-10-19)30-25(34)31-18-13-20(27)22(21(28)14-18)26(11-12-26)24-32-23(37-33-24)15-3-5-16(29)6-4-15/h3-10,13-14H,2,11-12H2,1H3,(H2,30,31,34)
InChIKeyWIMOBAHMUTUDSD-UHFFFAOYSA-N
XLogP6.70
TPSA114.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.45
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(4-ethylsulfonylphenyl)urea?
The IUPAC name of 1-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(4-ethylsulfonylphenyl)urea (CID 135364002) is 1-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(4-ethylsulfonylphenyl)urea.
What is the SMILES notation for 1-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(4-ethylsulfonylphenyl)urea?
The canonical SMILES for 1-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(4-ethylsulfonylphenyl)urea is CCS(=O)(=O)c1ccc(NC(=O)Nc2cc(Cl)c(C3(c4noc(-c5ccc(F)cc5)n4)CC3)c(Cl)c2)cc1.
What is the InChIKey of 1-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(4-ethylsulfonylphenyl)urea?
The InChIKey is WIMOBAHMUTUDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2FN4O4S/c1-2-38(35,36)19-9-7-17(8-10-19)30-25(34)31-18-13-20(27)22(21(28)14-18)26(11-12-26)24-32-23(37-33-24)15-3-5-16(29)6-4-15/h3-10,13-14H,2,11-12H2,1H3,(H2,30,31,34).
What are the key properties of 1-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(4-ethylsulfonylphenyl)urea?
1-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(4-ethylsulfonylphenyl)urea has a molecular weight of 575.45 g/mol, XLogP of 6.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(4-ethylsulfonylphenyl)urea is sourced from PubChem (CID 135364002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).