3-chloro-2,2-dimethyl-N-[4-[[3-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]phenyl]propanamide

C24H22ClN5O4S — CID 21060691

IUPAC3-chloro-2,2-dimethyl-N-[4-[[3-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]phenyl]propanamide
SMILESCC(C)(CCl)C(=O)Nc1ccc(NS(=O)(=O)c2cccc(-c3nnc(-c4ccccn4)o3)c2)cc1
InChIInChI=1S/C24H22ClN5O4S/c1-24(2,15-25)23(31)27-17-9-11-18(12-10-17)30-35(32,33)19-7-5-6-16(14-19)21-28-29-22(34-21)20-8-3-4-13-26-20/h3-14,30H,15H2,1-2H3,(H,27,31)
InChIKeyBBWCHVYNLDZDFW-UHFFFAOYSA-N
MW511.99 g/mol
LogP4.80
Rot. Bonds8

About 3-chloro-2,2-dimethyl-N-[4-[[3-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]phenyl]propanamide

3-chloro-2,2-dimethyl-N-[4-[[3-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]phenyl]propanamide (PubChem CID 21060691) has the molecular formula C24H22ClN5O4S and a molecular weight of 511.99 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-N-[4-[[3-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]phenyl]propanamide.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-N-[4-[[3-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]phenyl]propanamide
PubChem CID21060691
Molecular FormulaC24H22ClN5O4S
Molecular Weight511.99 g/mol
Exact Mass511.11
IUPAC Name3-chloro-2,2-dimethyl-N-[4-[[3-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]phenyl]propanamide
SMILESCC(C)(CCl)C(=O)Nc1ccc(NS(=O)(=O)c2cccc(-c3nnc(-c4ccccn4)o3)c2)cc1
InChIInChI=1S/C24H22ClN5O4S/c1-24(2,15-25)23(31)27-17-9-11-18(12-10-17)30-35(32,33)19-7-5-6-16(14-19)21-28-29-22(34-21)20-8-3-4-13-26-20/h3-14,30H,15H2,1-2H3,(H,27,31)
InChIKeyBBWCHVYNLDZDFW-UHFFFAOYSA-N
XLogP4.80
TPSA127.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.99
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-2,2-dimethyl-N-[3-[[3-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]phenyl]propanamide
CID 21060695
2,2-dimethyl-N-[4-[[3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]phenyl]propanamide
CID 21060677
3-fluoro-2,2-dimethyl-N-[4-[[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]phenyl]propanamide;propane
CID 142181031
3-chloro-2,2-dimethyl-N-[3-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]phenyl]propanamide
CID 21060690
2,2-dimethyl-N-[4-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]phenyl]propanamide
CID 21060679
3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]benzoic acid
CID 171985684
3-hydroxy-2,2-dimethyl-N-[3-[[4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylamino]phenyl]propanamide
CID 21060727
3-fluoro-2-(fluoromethyl)-2-methyl-N-[3-[[4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylamino]phenyl]propanamide
CID 21060725
N-[4-[[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]sulfonylamino]phenyl]acetamide
CID 50839201
N-[4-[(2-aminophenyl)sulfonylamino]phenyl]-3-chloro-2,2-dimethylpropanamide
CID 142036795
5-[[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]sulfamoyl]naphthalene-1-carboxylic acid
CID 11155424
2-methyl-2-phenyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 34947849

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-N-[4-[[3-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]phenyl]propanamide?
The IUPAC name of 3-chloro-2,2-dimethyl-N-[4-[[3-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]phenyl]propanamide (CID 21060691) is 3-chloro-2,2-dimethyl-N-[4-[[3-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]phenyl]propanamide.
What is the SMILES notation for 3-chloro-2,2-dimethyl-N-[4-[[3-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]phenyl]propanamide?
The canonical SMILES for 3-chloro-2,2-dimethyl-N-[4-[[3-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]phenyl]propanamide is CC(C)(CCl)C(=O)Nc1ccc(NS(=O)(=O)c2cccc(-c3nnc(-c4ccccn4)o3)c2)cc1.
What is the InChIKey of 3-chloro-2,2-dimethyl-N-[4-[[3-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]phenyl]propanamide?
The InChIKey is BBWCHVYNLDZDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O4S/c1-24(2,15-25)23(31)27-17-9-11-18(12-10-17)30-35(32,33)19-7-5-6-16(14-19)21-28-29-22(34-21)20-8-3-4-13-26-20/h3-14,30H,15H2,1-2H3,(H,27,31).
What are the key properties of 3-chloro-2,2-dimethyl-N-[4-[[3-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]phenyl]propanamide?
3-chloro-2,2-dimethyl-N-[4-[[3-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]phenyl]propanamide has a molecular weight of 511.99 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-N-[4-[[3-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]phenyl]propanamide is sourced from PubChem (CID 21060691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).