1-[4-[2-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate

C27H21Cl2FN3O4S- — CID 138621339

IUPAC1-[4-[2-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate
SMILESCC(c1ccc(CC(=O)Nc2cc(Cl)c(C3(c4noc(-c5ccc(F)cc5)n4)CC3)c(Cl)c2)cc1)S(=O)[O-]
InChIInChI=1S/C27H22Cl2FN3O4S/c1-15(38(35)36)17-4-2-16(3-5-17)12-23(34)31-20-13-21(28)24(22(29)14-20)27(10-11-27)26-32-25(37-33-26)18-6-8-19(30)9-7-18/h2-9,13-15H,10-12H2,1H3,(H,31,34)(H,35,36)/p-1
InChIKeyLLWFRQJIWDSSIV-UHFFFAOYSA-M
MW573.45 g/mol
LogP6.38
Rot. Bonds8

About 1-[4-[2-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate

1-[4-[2-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate (PubChem CID 138621339) has the molecular formula C27H21Cl2FN3O4S- and a molecular weight of 573.45 g/mol. Its IUPAC name is 1-[4-[2-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate.

Molecular Properties

Compound Name1-[4-[2-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate
PubChem CID138621339
Molecular FormulaC27H21Cl2FN3O4S-
Molecular Weight573.45 g/mol
Exact Mass572.06
IUPAC Name1-[4-[2-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate
SMILESCC(c1ccc(CC(=O)Nc2cc(Cl)c(C3(c4noc(-c5ccc(F)cc5)n4)CC3)c(Cl)c2)cc1)S(=O)[O-]
InChIInChI=1S/C27H22Cl2FN3O4S/c1-15(38(35)36)17-4-2-16(3-5-17)12-23(34)31-20-13-21(28)24(22(29)14-20)27(10-11-27)26-32-25(37-33-26)18-6-8-19(30)9-7-18/h2-9,13-15H,10-12H2,1H3,(H,31,34)(H,35,36)/p-1
InChIKeyLLWFRQJIWDSSIV-UHFFFAOYSA-M
XLogP6.38
TPSA108.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.45
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-[3-chloro-5-fluoro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate
CID 138621318
N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 146433984
N-[3-chloro-5-fluoro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 134179908
2-[4-(cyclopropylamino)sulfanylphenyl]-N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]acetamide
CID 134179939
1-[4-[2-[3,5-dichloro-4-[1-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinic acid
CID 138621219
1-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-3-(4-ethylsulfonylphenyl)urea
CID 135364002
N-[3,5-dichloro-4-[1-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 134179711
N-[3,5-difluoro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 134179719
1-[4-[2-[4-[1-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]-3,5-dimethylanilino]-2-oxoethyl]phenyl]ethanesulfinic acid
CID 138621289
N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-[(5-ethylsulfonyl-2-pyridinyl)-methylamino]acetamide
CID 134176149
N-[3,5-dichloro-4-[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)cyclopropyl]phenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 134180127
N-[3,5-dichloro-4-[1-[5-(5-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfinylphenyl)acetamide
CID 134179907

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate?
The IUPAC name of 1-[4-[2-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate (CID 138621339) is 1-[4-[2-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate.
What is the SMILES notation for 1-[4-[2-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate?
The canonical SMILES for 1-[4-[2-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate is CC(c1ccc(CC(=O)Nc2cc(Cl)c(C3(c4noc(-c5ccc(F)cc5)n4)CC3)c(Cl)c2)cc1)S(=O)[O-].
What is the InChIKey of 1-[4-[2-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate?
The InChIKey is LLWFRQJIWDSSIV-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H22Cl2FN3O4S/c1-15(38(35)36)17-4-2-16(3-5-17)12-23(34)31-20-13-21(28)24(22(29)14-20)27(10-11-27)26-32-25(37-33-26)18-6-8-19(30)9-7-18/h2-9,13-15H,10-12H2,1H3,(H,31,34)(H,35,36)/p-1.
What are the key properties of 1-[4-[2-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate?
1-[4-[2-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate has a molecular weight of 573.45 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate is sourced from PubChem (CID 138621339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).