N,N-bis[(2,4-dimethoxyphenyl)methyl]-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propane-2-sulfonamide

C29H32FN3O7S — CID 167428081

IUPACN,N-bis[(2,4-dimethoxyphenyl)methyl]-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propane-2-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)C(C)(C)c2nc(-c3ccc(F)cc3)no2)c(OC)c1
InChIInChI=1S/C29H32FN3O7S/c1-29(2,28-31-27(32-40-28)19-7-11-22(30)12-8-19)41(34,35)33(17-20-9-13-23(36-3)15-25(20)38-5)18-21-10-14-24(37-4)16-26(21)39-6/h7-16H,17-18H2,1-6H3
InChIKeyZFFRWEYAVQJQHT-UHFFFAOYSA-N
MW585.65 g/mol
LogP5.18
Rot. Bonds12

About N,N-bis[(2,4-dimethoxyphenyl)methyl]-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propane-2-sulfonamide

N,N-bis[(2,4-dimethoxyphenyl)methyl]-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propane-2-sulfonamide (PubChem CID 167428081) has the molecular formula C29H32FN3O7S and a molecular weight of 585.65 g/mol. Its IUPAC name is N,N-bis[(2,4-dimethoxyphenyl)methyl]-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN,N-bis[(2,4-dimethoxyphenyl)methyl]-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propane-2-sulfonamide
PubChem CID167428081
Molecular FormulaC29H32FN3O7S
Molecular Weight585.65 g/mol
Exact Mass585.19
IUPAC NameN,N-bis[(2,4-dimethoxyphenyl)methyl]-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propane-2-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)C(C)(C)c2nc(-c3ccc(F)cc3)no2)c(OC)c1
InChIInChI=1S/C29H32FN3O7S/c1-29(2,28-31-27(32-40-28)19-7-11-22(30)12-8-19)41(34,35)33(17-20-9-13-23(36-3)15-25(20)38-5)18-21-10-14-24(37-4)16-26(21)39-6/h7-16H,17-18H2,1-6H3
InChIKeyZFFRWEYAVQJQHT-UHFFFAOYSA-N
XLogP5.18
TPSA113.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.65
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

5-(3-fluoro-2,3-dimethylbutan-2-yl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 15526324
5-[(2,5-dimethoxyphenyl)sulfonylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 30849548
5-[(4-fluorophenoxy)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 2227874
3-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 6459156
4-fluoro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 86908644
N-(2,5-dimethoxyphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide
CID 50821998
5-tert-butyl-3-[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]-1,2,4-oxadiazole
CID 46052926
2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 61267112
3-(4-methoxyphenyl)-5-(trinitromethyl)-1,2,4-oxadiazole
CID 12015518
N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 17078786
[3-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-6-fluoro-2-methylphenyl]boronic acid
CID 176706482
N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 110293562

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(2,4-dimethoxyphenyl)methyl]-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propane-2-sulfonamide?
The IUPAC name of N,N-bis[(2,4-dimethoxyphenyl)methyl]-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propane-2-sulfonamide (CID 167428081) is N,N-bis[(2,4-dimethoxyphenyl)methyl]-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propane-2-sulfonamide.
What is the SMILES notation for N,N-bis[(2,4-dimethoxyphenyl)methyl]-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propane-2-sulfonamide?
The canonical SMILES for N,N-bis[(2,4-dimethoxyphenyl)methyl]-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propane-2-sulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)C(C)(C)c2nc(-c3ccc(F)cc3)no2)c(OC)c1.
What is the InChIKey of N,N-bis[(2,4-dimethoxyphenyl)methyl]-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propane-2-sulfonamide?
The InChIKey is ZFFRWEYAVQJQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O7S/c1-29(2,28-31-27(32-40-28)19-7-11-22(30)12-8-19)41(34,35)33(17-20-9-13-23(36-3)15-25(20)38-5)18-21-10-14-24(37-4)16-26(21)39-6/h7-16H,17-18H2,1-6H3.
What are the key properties of N,N-bis[(2,4-dimethoxyphenyl)methyl]-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propane-2-sulfonamide?
N,N-bis[(2,4-dimethoxyphenyl)methyl]-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propane-2-sulfonamide has a molecular weight of 585.65 g/mol, XLogP of 5.18, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(2,4-dimethoxyphenyl)methyl]-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propane-2-sulfonamide is sourced from PubChem (CID 167428081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).