N-[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3,4-dimethylbenzenesulfonamide

C18H18ClN3O3S — CID 110321583

IUPACN-[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCc2nnc(-c3ccccc3Cl)o2)cc1C
InChIInChI=1S/C18H18ClN3O3S/c1-12-7-8-14(11-13(12)2)26(23,24)20-10-9-17-21-22-18(25-17)15-5-3-4-6-16(15)19/h3-8,11,20H,9-10H2,1-2H3
InChIKeyAGXLCFILIRQRQK-UHFFFAOYSA-N
MW391.88 g/mol
LogP3.53
Rot. Bonds6

About N-[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3,4-dimethylbenzenesulfonamide

N-[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3,4-dimethylbenzenesulfonamide (PubChem CID 110321583) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is N-[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3,4-dimethylbenzenesulfonamide
PubChem CID110321583
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC NameN-[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCc2nnc(-c3ccccc3Cl)o2)cc1C
InChIInChI=1S/C18H18ClN3O3S/c1-12-7-8-14(11-13(12)2)26(23,24)20-10-9-17-21-22-18(25-17)15-5-3-4-6-16(15)19/h3-8,11,20H,9-10H2,1-2H3
InChIKeyAGXLCFILIRQRQK-UHFFFAOYSA-N
XLogP3.53
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3,4-dimethylbenzenesulfonamide
CID 110321008
4-methoxy-3-methyl-N-[2-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]benzenesulfonamide
CID 110321248
4-fluoro-3-methyl-N-[2-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]benzenesulfonamide
CID 110321246
N-[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 110321600
3,4-dimethyl-N-[2-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)ethyl]benzenesulfonamide
CID 110320875
4-methoxy-3-methyl-N-[2-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)ethyl]benzenesulfonamide
CID 110320600
N-[2-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3-methylbenzenesulfonamide
CID 110321687
4-fluoro-3-methyl-N-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]benzenesulfonamide
CID 110320313
2-methyl-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]benzenesulfonamide
CID 110320490
N-[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-2-methylpropanamide
CID 110321512
3-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62139450
2-chloro-N-[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethyl]benzenesulfonamide
CID 110368569

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3,4-dimethylbenzenesulfonamide (CID 110321583) is N-[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCc2nnc(-c3ccccc3Cl)o2)cc1C.
What is the InChIKey of N-[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3,4-dimethylbenzenesulfonamide?
The InChIKey is AGXLCFILIRQRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S/c1-12-7-8-14(11-13(12)2)26(23,24)20-10-9-17-21-22-18(25-17)15-5-3-4-6-16(15)19/h3-8,11,20H,9-10H2,1-2H3.
What are the key properties of N-[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3,4-dimethylbenzenesulfonamide?
N-[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3,4-dimethylbenzenesulfonamide has a molecular weight of 391.88 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 110321583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).