1-[3,5-dichloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(5-ethylsulfonyl-2-pyridinyl)propan-2-one

C27H22Cl3N3O4S — CID 159530082

IUPAC1-[3,5-dichloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(5-ethylsulfonyl-2-pyridinyl)propan-2-one
SMILESCCS(=O)(=O)c1ccc(CC(=O)Cc2cc(Cl)c(C3(c4noc(-c5ccc(Cl)cc5)n4)CC3)c(Cl)c2)nc1
InChIInChI=1S/C27H22Cl3N3O4S/c1-2-38(35,36)21-8-7-19(31-15-21)14-20(34)11-16-12-22(29)24(23(30)13-16)27(9-10-27)26-32-25(37-33-26)17-3-5-18(28)6-4-17/h3-8,12-13,15H,2,9-11,14H2,1H3
InChIKeyMCWPILUTSHXHFU-UHFFFAOYSA-N
MW590.92 g/mol
LogP6.32
Rot. Bonds9

About 1-[3,5-dichloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(5-ethylsulfonyl-2-pyridinyl)propan-2-one

1-[3,5-dichloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(5-ethylsulfonyl-2-pyridinyl)propan-2-one (PubChem CID 159530082) has the molecular formula C27H22Cl3N3O4S and a molecular weight of 590.92 g/mol. Its IUPAC name is 1-[3,5-dichloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(5-ethylsulfonyl-2-pyridinyl)propan-2-one.

Molecular Properties

Compound Name1-[3,5-dichloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(5-ethylsulfonyl-2-pyridinyl)propan-2-one
PubChem CID159530082
Molecular FormulaC27H22Cl3N3O4S
Molecular Weight590.92 g/mol
Exact Mass589.04
IUPAC Name1-[3,5-dichloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(5-ethylsulfonyl-2-pyridinyl)propan-2-one
SMILESCCS(=O)(=O)c1ccc(CC(=O)Cc2cc(Cl)c(C3(c4noc(-c5ccc(Cl)cc5)n4)CC3)c(Cl)c2)nc1
InChIInChI=1S/C27H22Cl3N3O4S/c1-2-38(35,36)21-8-7-19(31-15-21)14-20(34)11-16-12-22(29)24(23(30)13-16)27(9-10-27)26-32-25(37-33-26)17-3-5-18(28)6-4-17/h3-8,12-13,15H,2,9-11,14H2,1H3
InChIKeyMCWPILUTSHXHFU-UHFFFAOYSA-N
XLogP6.32
TPSA103.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.92
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dichloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(5-ethylsulfonyl-2-pyridinyl)propan-2-one?
The IUPAC name of 1-[3,5-dichloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(5-ethylsulfonyl-2-pyridinyl)propan-2-one (CID 159530082) is 1-[3,5-dichloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(5-ethylsulfonyl-2-pyridinyl)propan-2-one.
What is the SMILES notation for 1-[3,5-dichloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(5-ethylsulfonyl-2-pyridinyl)propan-2-one?
The canonical SMILES for 1-[3,5-dichloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(5-ethylsulfonyl-2-pyridinyl)propan-2-one is CCS(=O)(=O)c1ccc(CC(=O)Cc2cc(Cl)c(C3(c4noc(-c5ccc(Cl)cc5)n4)CC3)c(Cl)c2)nc1.
What is the InChIKey of 1-[3,5-dichloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(5-ethylsulfonyl-2-pyridinyl)propan-2-one?
The InChIKey is MCWPILUTSHXHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl3N3O4S/c1-2-38(35,36)21-8-7-19(31-15-21)14-20(34)11-16-12-22(29)24(23(30)13-16)27(9-10-27)26-32-25(37-33-26)17-3-5-18(28)6-4-17/h3-8,12-13,15H,2,9-11,14H2,1H3.
What are the key properties of 1-[3,5-dichloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(5-ethylsulfonyl-2-pyridinyl)propan-2-one?
1-[3,5-dichloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(5-ethylsulfonyl-2-pyridinyl)propan-2-one has a molecular weight of 590.92 g/mol, XLogP of 6.32, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dichloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(5-ethylsulfonyl-2-pyridinyl)propan-2-one is sourced from PubChem (CID 159530082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).