3-chloro-N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluorobenzenesulfonamide

C21H14Cl2FN3O3S — CID 92700767

IUPAC3-chloro-N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(N[C@@H](c1ccc(Cl)cc1)c1nnc(-c2ccccc2)o1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H14Cl2FN3O3S/c22-15-8-6-13(7-9-15)19(21-26-25-20(30-21)14-4-2-1-3-5-14)27-31(28,29)16-10-11-18(24)17(23)12-16/h1-12,19,27H/t19-/m0/s1
InChIKeyAOYRZYHVVOSRAI-IBGZPJMESA-N
MW478.33 g/mol
LogP5.25
Rot. Bonds6

About 3-chloro-N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluorobenzenesulfonamide

3-chloro-N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluorobenzenesulfonamide (PubChem CID 92700767) has the molecular formula C21H14Cl2FN3O3S and a molecular weight of 478.33 g/mol. Its IUPAC name is 3-chloro-N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluorobenzenesulfonamide
PubChem CID92700767
Molecular FormulaC21H14Cl2FN3O3S
Molecular Weight478.33 g/mol
Exact Mass477.01
IUPAC Name3-chloro-N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(N[C@@H](c1ccc(Cl)cc1)c1nnc(-c2ccccc2)o1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H14Cl2FN3O3S/c22-15-8-6-13(7-9-15)19(21-26-25-20(30-21)14-4-2-1-3-5-14)27-31(28,29)16-10-11-18(24)17(23)12-16/h1-12,19,27H/t19-/m0/s1
InChIKeyAOYRZYHVVOSRAI-IBGZPJMESA-N
XLogP5.25
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.33
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylbenzenesulfonamide
CID 28887757
3,4-dimethyl-N-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzenesulfonamide
CID 20960148
3-chloro-N-[(R)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline
CID 92656819
N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylbenzenesulfonamide
CID 166175665
4-methoxy-N-[(R)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzenesulfonamide
CID 92710992
4-chloro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]benzenesulfonamide
CID 110322095
N-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-chlorobenzenesulfonamide
CID 168752834
N-[(S)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylbenzenesulfonamide
CID 92711180
N-[(R)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylbenzenesulfonamide
CID 92711179
N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline
CID 22432811
2,4,6-trimethyl-N-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzenesulfonamide
CID 92710987
N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-4-methylaniline
CID 92656812

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluorobenzenesulfonamide (CID 92700767) is 3-chloro-N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluorobenzenesulfonamide is O=S(=O)(N[C@@H](c1ccc(Cl)cc1)c1nnc(-c2ccccc2)o1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluorobenzenesulfonamide?
The InChIKey is AOYRZYHVVOSRAI-IBGZPJMESA-N. The full InChI is InChI=1S/C21H14Cl2FN3O3S/c22-15-8-6-13(7-9-15)19(21-26-25-20(30-21)14-4-2-1-3-5-14)27-31(28,29)16-10-11-18(24)17(23)12-16/h1-12,19,27H/t19-/m0/s1.
What are the key properties of 3-chloro-N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluorobenzenesulfonamide?
3-chloro-N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluorobenzenesulfonamide has a molecular weight of 478.33 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 92700767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).