N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,4-di(propan-2-yl)benzenesulfonamide

C21H24ClN3O3S — CID 30154634

IUPACN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,4-di(propan-2-yl)benzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C(C)C)cc1
InChIInChI=1S/C21H24ClN3O3S/c1-14(2)16-7-11-19(12-8-16)29(26,27)25(15(3)4)13-20-23-21(24-28-20)17-5-9-18(22)10-6-17/h5-12,14-15H,13H2,1-4H3
InChIKeyRBPPOLQSRNODQR-UHFFFAOYSA-N
MW433.96 g/mol
LogP5.11
Rot. Bonds7

About N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,4-di(propan-2-yl)benzenesulfonamide

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,4-di(propan-2-yl)benzenesulfonamide (PubChem CID 30154634) has the molecular formula C21H24ClN3O3S and a molecular weight of 433.96 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,4-di(propan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,4-di(propan-2-yl)benzenesulfonamide
PubChem CID30154634
Molecular FormulaC21H24ClN3O3S
Molecular Weight433.96 g/mol
Exact Mass433.12
IUPAC NameN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,4-di(propan-2-yl)benzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C(C)C)cc1
InChIInChI=1S/C21H24ClN3O3S/c1-14(2)16-7-11-19(12-8-16)29(26,27)25(15(3)4)13-20-23-21(24-28-20)17-5-9-18(22)10-6-17/h5-12,14-15H,13H2,1-4H3
InChIKeyRBPPOLQSRNODQR-UHFFFAOYSA-N
XLogP5.11
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.96
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-butan-2-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-ylbenzenesulfonamide
CID 30154516
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzenesulfonamide
CID 1259410
4-chloro-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 1301101
N-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl-propan-2-ylsulfamoyl]phenyl]acetamide
CID 6494974
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide
CID 6485217
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-propan-2-ylbenzamide
CID 1243431
4-chloro-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylbenzenesulfonamide
CID 95209114
N-tert-butyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylbenzenesulfonamide
CID 30154564
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N-propan-2-ylbenzamide
CID 2990719
N-cyclopentyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylbenzenesulfonamide
CID 30154753
N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-ylbenzenesulfonamide
CID 30154484
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylbenzenesulfonamide
CID 30154665

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,4-di(propan-2-yl)benzenesulfonamide?
The IUPAC name of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,4-di(propan-2-yl)benzenesulfonamide (CID 30154634) is N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,4-di(propan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,4-di(propan-2-yl)benzenesulfonamide?
The canonical SMILES for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,4-di(propan-2-yl)benzenesulfonamide is CC(C)c1ccc(S(=O)(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C(C)C)cc1.
What is the InChIKey of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,4-di(propan-2-yl)benzenesulfonamide?
The InChIKey is RBPPOLQSRNODQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3S/c1-14(2)16-7-11-19(12-8-16)29(26,27)25(15(3)4)13-20-23-21(24-28-20)17-5-9-18(22)10-6-17/h5-12,14-15H,13H2,1-4H3.
What are the key properties of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,4-di(propan-2-yl)benzenesulfonamide?
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,4-di(propan-2-yl)benzenesulfonamide has a molecular weight of 433.96 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,4-di(propan-2-yl)benzenesulfonamide is sourced from PubChem (CID 30154634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).