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

C30H29N5O3S — CID 162651545

IUPAC4-tert-butyl-N-[4-[3-[2-(3-methylanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide
SMILESCc1cccc(Nc2cc(-c3noc(-c4ccc(NS(=O)(=O)c5ccc(C(C)(C)C)cc5)cc4)n3)ccn2)c1
InChIInChI=1S/C30H29N5O3S/c1-20-6-5-7-25(18-20)32-27-19-22(16-17-31-27)28-33-29(38-34-28)21-8-12-24(13-9-21)35-39(36,37)26-14-10-23(11-15-26)30(2,3)4/h5-19,35H,1-4H3,(H,31,32)
InChIKeyKILALEFQKZFGOZ-UHFFFAOYSA-N
MW539.66 g/mol
LogP6.95
Rot. Bonds7

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

4-tert-butyl-N-[4-[3-[2-(3-methylanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide (PubChem CID 162651545) has the molecular formula C30H29N5O3S and a molecular weight of 539.66 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[3-[2-(3-methylanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-[3-[2-(3-methylanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide
PubChem CID162651545
Molecular FormulaC30H29N5O3S
Molecular Weight539.66 g/mol
Exact Mass539.20
IUPAC Name4-tert-butyl-N-[4-[3-[2-(3-methylanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide
SMILESCc1cccc(Nc2cc(-c3noc(-c4ccc(NS(=O)(=O)c5ccc(C(C)(C)C)cc5)cc4)n3)ccn2)c1
InChIInChI=1S/C30H29N5O3S/c1-20-6-5-7-25(18-20)32-27-19-22(16-17-31-27)28-33-29(38-34-28)21-8-12-24(13-9-21)35-39(36,37)26-14-10-23(11-15-26)30(2,3)4/h5-19,35H,1-4H3,(H,31,32)
InChIKeyKILALEFQKZFGOZ-UHFFFAOYSA-N
XLogP6.95
TPSA110.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[3-[2-(3-methylanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-[3-[2-(3-methylanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide (CID 162651545) is 4-tert-butyl-N-[4-[3-[2-(3-methylanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-[3-[2-(3-methylanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-[3-[2-(3-methylanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide is Cc1cccc(Nc2cc(-c3noc(-c4ccc(NS(=O)(=O)c5ccc(C(C)(C)C)cc5)cc4)n3)ccn2)c1.
What is the InChIKey of 4-tert-butyl-N-[4-[3-[2-(3-methylanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide?
The InChIKey is KILALEFQKZFGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O3S/c1-20-6-5-7-25(18-20)32-27-19-22(16-17-31-27)28-33-29(38-34-28)21-8-12-24(13-9-21)35-39(36,37)26-14-10-23(11-15-26)30(2,3)4/h5-19,35H,1-4H3,(H,31,32).
What are the key properties of 4-tert-butyl-N-[4-[3-[2-(3-methylanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-[3-[2-(3-methylanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide has a molecular weight of 539.66 g/mol, XLogP of 6.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-[3-[2-(3-methylanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 162651545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).