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

C33H35N5O3S — CID 162670416

IUPAC4-tert-butyl-N-[4-[3-[2-(4-tert-butylanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(Nc2cc(-c3noc(-c4ccc(NS(=O)(=O)c5ccc(C(C)(C)C)cc5)cc4)n3)ccn2)cc1
InChIInChI=1S/C33H35N5O3S/c1-32(2,3)24-9-15-26(16-10-24)35-29-21-23(19-20-34-29)30-36-31(41-37-30)22-7-13-27(14-8-22)38-42(39,40)28-17-11-25(12-18-28)33(4,5)6/h7-21,38H,1-6H3,(H,34,35)
InChIKeyCCBADODAJYKJBO-UHFFFAOYSA-N
MW581.74 g/mol
LogP7.94
Rot. Bonds7

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

4-tert-butyl-N-[4-[3-[2-(4-tert-butylanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide (PubChem CID 162670416) has the molecular formula C33H35N5O3S and a molecular weight of 581.74 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[3-[2-(4-tert-butylanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-[3-[2-(4-tert-butylanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide
PubChem CID162670416
Molecular FormulaC33H35N5O3S
Molecular Weight581.74 g/mol
Exact Mass581.25
IUPAC Name4-tert-butyl-N-[4-[3-[2-(4-tert-butylanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(Nc2cc(-c3noc(-c4ccc(NS(=O)(=O)c5ccc(C(C)(C)C)cc5)cc4)n3)ccn2)cc1
InChIInChI=1S/C33H35N5O3S/c1-32(2,3)24-9-15-26(16-10-24)35-29-21-23(19-20-34-29)30-36-31(41-37-30)22-7-13-27(14-8-22)38-42(39,40)28-17-11-25(12-18-28)33(4,5)6/h7-21,38H,1-6H3,(H,34,35)
InChIKeyCCBADODAJYKJBO-UHFFFAOYSA-N
XLogP7.94
TPSA110.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.74
LogP ≤ 57.94
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-(4-tert-butylanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-[3-[2-(4-tert-butylanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide (CID 162670416) is 4-tert-butyl-N-[4-[3-[2-(4-tert-butylanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-[3-[2-(4-tert-butylanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-[3-[2-(4-tert-butylanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide is CC(C)(C)c1ccc(Nc2cc(-c3noc(-c4ccc(NS(=O)(=O)c5ccc(C(C)(C)C)cc5)cc4)n3)ccn2)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-[3-[2-(4-tert-butylanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide?
The InChIKey is CCBADODAJYKJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O3S/c1-32(2,3)24-9-15-26(16-10-24)35-29-21-23(19-20-34-29)30-36-31(41-37-30)22-7-13-27(14-8-22)38-42(39,40)28-17-11-25(12-18-28)33(4,5)6/h7-21,38H,1-6H3,(H,34,35).
What are the key properties of 4-tert-butyl-N-[4-[3-[2-(4-tert-butylanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-[3-[2-(4-tert-butylanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide has a molecular weight of 581.74 g/mol, XLogP of 7.94, 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-(4-tert-butylanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 162670416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).