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

C29H26ClN5O3S — CID 162664698

IUPAC4-tert-butyl-N-[4-[3-[2-(3-chloroanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5cccc(Cl)c5)c4)no3)cc2)cc1
InChIInChI=1S/C29H26ClN5O3S/c1-29(2,3)21-9-13-25(14-10-21)39(36,37)35-23-11-7-19(8-12-23)28-33-27(34-38-28)20-15-16-31-26(17-20)32-24-6-4-5-22(30)18-24/h4-18,35H,1-3H3,(H,31,32)
InChIKeyVNLRUJASJHLYFW-UHFFFAOYSA-N
MW560.08 g/mol
LogP7.29
Rot. Bonds7

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

4-tert-butyl-N-[4-[3-[2-(3-chloroanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide (PubChem CID 162664698) has the molecular formula C29H26ClN5O3S and a molecular weight of 560.08 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[3-[2-(3-chloroanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-[3-[2-(3-chloroanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide
PubChem CID162664698
Molecular FormulaC29H26ClN5O3S
Molecular Weight560.08 g/mol
Exact Mass559.14
IUPAC Name4-tert-butyl-N-[4-[3-[2-(3-chloroanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5cccc(Cl)c5)c4)no3)cc2)cc1
InChIInChI=1S/C29H26ClN5O3S/c1-29(2,3)21-9-13-25(14-10-21)39(36,37)35-23-11-7-19(8-12-23)28-33-27(34-38-28)20-15-16-31-26(17-20)32-24-6-4-5-22(30)18-24/h4-18,35H,1-3H3,(H,31,32)
InChIKeyVNLRUJASJHLYFW-UHFFFAOYSA-N
XLogP7.29
TPSA110.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.08
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-chloro-4-[5-[3-[[3-chloro-4-(methanesulfonamido)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide
CID 155521300
N-[3-chloro-4-[5-[3-[[4-(methanesulfonamido)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide
CID 155563218
N-[3-chloro-4-[5-[3-[[4-(cyclopropylsulfonylamino)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide
CID 155564842
4-tert-butyl-N-[4-[3-[2-(3-methylanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide
CID 162651545
4-tert-butyl-N-[4-[3-[2-(4-tert-butylanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide
CID 162670416
4-tert-butyl-N-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide
CID 162671704
N-[3-chloro-4-[5-[3-[[4-(pyrrolidine-1-carbonylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide
CID 155511068
N-[4-[5-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide
CID 155516830
N-[3-chloro-4-[5-[3-[[4-(ethylcarbamoylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide
CID 155520221
N-[4-[5-[3-[[4-(carbamoylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide
CID 155528685
N-[3-chloro-4-[5-[3-[[4-(diethylcarbamoylamino)phenyl]sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide
CID 155543061
N-[4-[5-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]-1,2,4-oxadiazol-3-yl]-2-chlorophenyl]pyridine-3-carboxamide
CID 155546766

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[3-[2-(3-chloroanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-[3-[2-(3-chloroanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide (CID 162664698) is 4-tert-butyl-N-[4-[3-[2-(3-chloroanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-[3-[2-(3-chloroanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-[3-[2-(3-chloroanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5cccc(Cl)c5)c4)no3)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-[3-[2-(3-chloroanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide?
The InChIKey is VNLRUJASJHLYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5O3S/c1-29(2,3)21-9-13-25(14-10-21)39(36,37)35-23-11-7-19(8-12-23)28-33-27(34-38-28)20-15-16-31-26(17-20)32-24-6-4-5-22(30)18-24/h4-18,35H,1-3H3,(H,31,32).
What are the key properties of 4-tert-butyl-N-[4-[3-[2-(3-chloroanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-[3-[2-(3-chloroanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide has a molecular weight of 560.08 g/mol, XLogP of 7.29, 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-chloroanilino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 162664698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).