N-ethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide

C17H22N4O4S — CID 77080975

IUPACN-ethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
SMILESCCN(Cc1nc(C)no1)S(=O)(=O)c1cccc(C(=O)N2CCCC2)c1
InChIInChI=1S/C17H22N4O4S/c1-3-21(12-16-18-13(2)19-25-16)26(23,24)15-8-6-7-14(11-15)17(22)20-9-4-5-10-20/h6-8,11H,3-5,9-10,12H2,1-2H3
InChIKeyAQPCFRYARNRWDU-UHFFFAOYSA-N
MW378.45 g/mol
LogP1.82
Rot. Bonds6

About N-ethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide

N-ethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide (PubChem CID 77080975) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is N-ethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
PubChem CID77080975
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC NameN-ethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
SMILESCCN(Cc1nc(C)no1)S(=O)(=O)c1cccc(C(=O)N2CCCC2)c1
InChIInChI=1S/C17H22N4O4S/c1-3-21(12-16-18-13(2)19-25-16)26(23,24)15-8-6-7-14(11-15)17(22)20-9-4-5-10-20/h6-8,11H,3-5,9-10,12H2,1-2H3
InChIKeyAQPCFRYARNRWDU-UHFFFAOYSA-N
XLogP1.82
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,4-diazepane-1-carbonyl)-N,N-diethylbenzenesulfonamide;hydrochloride
CID 119416501
3-(4-benzoylpiperidine-1-carbonyl)-N,N-diethylbenzenesulfonamide
CID 18143310
N,N-diethyl-3-(3-pyrrolidin-1-ylpiperidine-1-carbonyl)benzenesulfonamide
CID 60559058
ethyl 1-[3-(diethylsulfamoyl)benzoyl]piperidine-3-carboxylate
CID 46684274
3-[(3S)-3-(ethoxymethyl)piperidine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 95378591
3-[(3R)-3-(ethoxymethyl)piperidine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 95378592
N-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide
CID 55884632
N-benzyl-N-methyl-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063284
3-(azepane-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 35810133
N,N-diethyl-3-[2-(methanesulfonamidomethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 43073522
3-[4-(adamantane-1-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 55474093
N,N-diethyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide;hydrochloride
CID 119396973

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide?
The IUPAC name of N-ethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide (CID 77080975) is N-ethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for N-ethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide?
The canonical SMILES for N-ethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide is CCN(Cc1nc(C)no1)S(=O)(=O)c1cccc(C(=O)N2CCCC2)c1.
What is the InChIKey of N-ethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide?
The InChIKey is AQPCFRYARNRWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-3-21(12-16-18-13(2)19-25-16)26(23,24)15-8-6-7-14(11-15)17(22)20-9-4-5-10-20/h6-8,11H,3-5,9-10,12H2,1-2H3.
What are the key properties of N-ethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide?
N-ethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide has a molecular weight of 378.45 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 77080975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).