N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-methylbenzenesulfonamide

C20H22FN3O4S — CID 138520677

IUPACN-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(c2n[nH]c(=O)o2)C(C)c2c(F)ccc(C)c2C)cc1
InChIInChI=1S/C20H22FN3O4S/c1-11-5-8-15(9-6-11)29(26,27)24-18(19-22-23-20(25)28-19)14(4)17-13(3)12(2)7-10-16(17)21/h5-10,14,18,24H,1-4H3,(H,23,25)
InChIKeySFLBUYYNIAMYCQ-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.25
Rot. Bonds6

About N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-methylbenzenesulfonamide

N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-methylbenzenesulfonamide (PubChem CID 138520677) has the molecular formula C20H22FN3O4S and a molecular weight of 419.48 g/mol. Its IUPAC name is N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-methylbenzenesulfonamide
PubChem CID138520677
Molecular FormulaC20H22FN3O4S
Molecular Weight419.48 g/mol
Exact Mass419.13
IUPAC NameN-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(c2n[nH]c(=O)o2)C(C)c2c(F)ccc(C)c2C)cc1
InChIInChI=1S/C20H22FN3O4S/c1-11-5-8-15(9-6-11)29(26,27)24-18(19-22-23-20(25)28-19)14(4)17-13(3)12(2)7-10-16(17)21/h5-10,14,18,24H,1-4H3,(H,23,25)
InChIKeySFLBUYYNIAMYCQ-UHFFFAOYSA-N
XLogP3.25
TPSA105.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-nitrobenzenesulfonamide
CID 153494559
N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2H-benzotriazole-5-sulfonamide
CID 138520556
2-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-1-methylimidazole-4-sulfonamide
CID 138520527
N-[(1S,2S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,5-dimethylpiperidine-1-sulfonamide
CID 167519350
N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-1-oxo-3H-2-benzofuran-4-sulfonamide
CID 138520388
4-chloro-N-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzenecarbothioamide
CID 174219029
5-chloro-4-fluoro-2-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzoic acid
CID 138520399
N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfonamide
CID 176725552
5-chloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,4-benzoxazine-8-sulfonamide
CID 138520632
3-acetyl-4-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-methoxybenzenesulfonamide
CID 138520692
6,6-difluoro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3-azabicyclo[3.1.0]hexane-3-sulfonamide
CID 167519329
4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]piperidine-1-sulfonamide
CID 176725553

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-methylbenzenesulfonamide (CID 138520677) is N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(c2n[nH]c(=O)o2)C(C)c2c(F)ccc(C)c2C)cc1.
What is the InChIKey of N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-methylbenzenesulfonamide?
The InChIKey is SFLBUYYNIAMYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4S/c1-11-5-8-15(9-6-11)29(26,27)24-18(19-22-23-20(25)28-19)14(4)17-13(3)12(2)7-10-16(17)21/h5-10,14,18,24H,1-4H3,(H,23,25).
What are the key properties of N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-methylbenzenesulfonamide?
N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-methylbenzenesulfonamide has a molecular weight of 419.48 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 138520677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).