4-tert-butyl-N-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide

C30H26F3N5O4S — CID 162671704

IUPAC4-tert-butyl-N-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)cc1
InChIInChI=1S/C30H26F3N5O4S/c1-29(2,3)21-6-14-25(15-7-21)43(39,40)38-23-8-4-19(5-9-23)28-36-27(37-42-28)20-16-17-34-26(18-20)35-22-10-12-24(13-11-22)41-30(31,32)33/h4-18,38H,1-3H3,(H,34,35)
InChIKeyCEXAOWKXZWCKDY-UHFFFAOYSA-N
MW609.63 g/mol
LogP7.54
Rot. Bonds8

About 4-tert-butyl-N-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide

4-tert-butyl-N-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide (PubChem CID 162671704) has the molecular formula C30H26F3N5O4S and a molecular weight of 609.63 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide
PubChem CID162671704
Molecular FormulaC30H26F3N5O4S
Molecular Weight609.63 g/mol
Exact Mass609.17
IUPAC Name4-tert-butyl-N-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)cc1
InChIInChI=1S/C30H26F3N5O4S/c1-29(2,3)21-6-14-25(15-7-21)43(39,40)38-23-8-4-19(5-9-23)28-36-27(37-42-28)20-16-17-34-26(18-20)35-22-10-12-24(13-11-22)41-30(31,32)33/h4-18,38H,1-3H3,(H,34,35)
InChIKeyCEXAOWKXZWCKDY-UHFFFAOYSA-N
XLogP7.54
TPSA119.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.63
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide (CID 162671704) is 4-tert-butyl-N-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide?
The InChIKey is CEXAOWKXZWCKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O4S/c1-29(2,3)21-6-14-25(15-7-21)43(39,40)38-23-8-4-19(5-9-23)28-36-27(37-42-28)20-16-17-34-26(18-20)35-22-10-12-24(13-11-22)41-30(31,32)33/h4-18,38H,1-3H3,(H,34,35).
What are the key properties of 4-tert-butyl-N-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide has a molecular weight of 609.63 g/mol, XLogP of 7.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 162671704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).