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

C18H18ClN3O4S — CID 66485547

IUPACN-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-4-methoxybenzenesulfonamide
SMILESCCc1cc(S(=O)(=O)NCc2nc(-c3ccccc3Cl)no2)ccc1OC
InChIInChI=1S/C18H18ClN3O4S/c1-3-12-10-13(8-9-16(12)25-2)27(23,24)20-11-17-21-18(22-26-17)14-6-4-5-7-15(14)19/h4-10,20H,3,11H2,1-2H3
InChIKeyGVMKCCISALWPRY-UHFFFAOYSA-N
MW407.88 g/mol
LogP3.44
Rot. Bonds7

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

N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-4-methoxybenzenesulfonamide (PubChem CID 66485547) has the molecular formula C18H18ClN3O4S and a molecular weight of 407.88 g/mol. Its IUPAC name is N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-4-methoxybenzenesulfonamide
PubChem CID66485547
Molecular FormulaC18H18ClN3O4S
Molecular Weight407.88 g/mol
Exact Mass407.07
IUPAC NameN-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-4-methoxybenzenesulfonamide
SMILESCCc1cc(S(=O)(=O)NCc2nc(-c3ccccc3Cl)no2)ccc1OC
InChIInChI=1S/C18H18ClN3O4S/c1-3-12-10-13(8-9-16(12)25-2)27(23,24)20-11-17-21-18(22-26-17)14-6-4-5-7-15(14)19/h4-10,20H,3,11H2,1-2H3
InChIKeyGVMKCCISALWPRY-UHFFFAOYSA-N
XLogP3.44
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide
CID 66485528
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzodioxole-5-sulfonamide
CID 110323111
3-chloro-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 66485558
3-chloro-N-[[3-(1-ethylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxybenzenesulfonamide
CID 119104989
2-methoxy-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylbenzenesulfonamide
CID 110322963
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylthiophene-2-sulfonamide
CID 110323112
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxybenzamide
CID 4970836
N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 110293562
methyl 2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474434
N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzenesulfonamide
CID 17101564
N-[2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dimethylbenzenesulfonamide
CID 110324097
3-bromo-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 66485591

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-4-methoxybenzenesulfonamide?
The IUPAC name of N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-4-methoxybenzenesulfonamide (CID 66485547) is N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-4-methoxybenzenesulfonamide is CCc1cc(S(=O)(=O)NCc2nc(-c3ccccc3Cl)no2)ccc1OC.
What is the InChIKey of N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-4-methoxybenzenesulfonamide?
The InChIKey is GVMKCCISALWPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4S/c1-3-12-10-13(8-9-16(12)25-2)27(23,24)20-11-17-21-18(22-26-17)14-6-4-5-7-15(14)19/h4-10,20H,3,11H2,1-2H3.
What are the key properties of N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-4-methoxybenzenesulfonamide?
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-4-methoxybenzenesulfonamide has a molecular weight of 407.88 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-4-methoxybenzenesulfonamide is sourced from PubChem (CID 66485547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).