N,N-diethyl-4-[(1S)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]benzenesulfonamide

C22H28N4O4S — CID 39983192

IUPACN,N-diethyl-4-[(1S)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc([C@H](C)NCc2nc(-c3ccc(OC)cc3)no2)cc1
InChIInChI=1S/C22H28N4O4S/c1-5-26(6-2)31(27,28)20-13-9-17(10-14-20)16(3)23-15-21-24-22(25-30-21)18-7-11-19(29-4)12-8-18/h7-14,16,23H,5-6,15H2,1-4H3/t16-/m0/s1
InChIKeyUXBGARNZDCRNDD-INIZCTEOSA-N
MW444.56 g/mol
LogP3.63
Rot. Bonds10

About N,N-diethyl-4-[(1S)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]benzenesulfonamide

N,N-diethyl-4-[(1S)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]benzenesulfonamide (PubChem CID 39983192) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is N,N-diethyl-4-[(1S)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(1S)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]benzenesulfonamide
PubChem CID39983192
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC NameN,N-diethyl-4-[(1S)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc([C@H](C)NCc2nc(-c3ccc(OC)cc3)no2)cc1
InChIInChI=1S/C22H28N4O4S/c1-5-26(6-2)31(27,28)20-13-9-17(10-14-20)16(3)23-15-21-24-22(25-30-21)18-7-11-19(29-4)12-8-18/h7-14,16,23H,5-6,15H2,1-4H3/t16-/m0/s1
InChIKeyUXBGARNZDCRNDD-INIZCTEOSA-N
XLogP3.63
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 17078786
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylbenzenesulfonamide
CID 30154665
N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-ethylphenyl)ethanamine
CID 112815116
N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-4-methoxybenzamide
CID 51151516
N,N-diethyl-4-[1-[(5-methylfuran-2-yl)methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 47009059
(2S)-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-methylbutan-1-ol
CID 95562723
(2R)-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-methylbutan-1-ol
CID 95562724
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 23608394
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100760240
N,N-diethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]benzenesulfonamide
CID 55463875
4-methoxy-N-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzenesulfonamide
CID 4897923
2-[ethyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 28547067

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(1S)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[(1S)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]benzenesulfonamide (CID 39983192) is N,N-diethyl-4-[(1S)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[(1S)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[(1S)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc([C@H](C)NCc2nc(-c3ccc(OC)cc3)no2)cc1.
What is the InChIKey of N,N-diethyl-4-[(1S)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]benzenesulfonamide?
The InChIKey is UXBGARNZDCRNDD-INIZCTEOSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-5-26(6-2)31(27,28)20-13-9-17(10-14-20)16(3)23-15-21-24-22(25-30-21)18-7-11-19(29-4)12-8-18/h7-14,16,23H,5-6,15H2,1-4H3/t16-/m0/s1.
What are the key properties of N,N-diethyl-4-[(1S)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]benzenesulfonamide?
N,N-diethyl-4-[(1S)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]benzenesulfonamide has a molecular weight of 444.56 g/mol, XLogP of 3.63, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(1S)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 39983192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).