3-chloro-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide

C17H16ClN3O4S — CID 66485558

IUPAC3-chloro-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2nc(-c3cccc(C)c3)no2)cc1Cl
InChIInChI=1S/C17H16ClN3O4S/c1-11-4-3-5-12(8-11)17-20-16(25-21-17)10-19-26(22,23)13-6-7-15(24-2)14(18)9-13/h3-9,19H,10H2,1-2H3
InChIKeyLSYGBXGGYCAHAI-UHFFFAOYSA-N
MW393.85 g/mol
LogP3.19
Rot. Bonds6

About 3-chloro-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide

3-chloro-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide (PubChem CID 66485558) has the molecular formula C17H16ClN3O4S and a molecular weight of 393.85 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
PubChem CID66485558
Molecular FormulaC17H16ClN3O4S
Molecular Weight393.85 g/mol
Exact Mass393.06
IUPAC Name3-chloro-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2nc(-c3cccc(C)c3)no2)cc1Cl
InChIInChI=1S/C17H16ClN3O4S/c1-11-4-3-5-12(8-11)17-20-16(25-21-17)10-19-26(22,23)13-6-7-15(24-2)14(18)9-13/h3-9,19H,10H2,1-2H3
InChIKeyLSYGBXGGYCAHAI-UHFFFAOYSA-N
XLogP3.19
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 66485591
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbenzenesulfonamide
CID 110323036
4-methoxy-3-methyl-N-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzenesulfonamide
CID 110323804
3-chloro-N-[[3-(1-ethylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxybenzenesulfonamide
CID 119104989
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethylbenzenesulfonamide
CID 110323025
3-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 110322586
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxybenzenesulfonamide
CID 99184418
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 66485519
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide
CID 66485528
5-chloro-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxybenzenesulfonamide
CID 100749957
N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 110293562
2,4,6-trimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 7680685

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide (CID 66485558) is 3-chloro-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCc2nc(-c3cccc(C)c3)no2)cc1Cl.
What is the InChIKey of 3-chloro-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide?
The InChIKey is LSYGBXGGYCAHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O4S/c1-11-4-3-5-12(8-11)17-20-16(25-21-17)10-19-26(22,23)13-6-7-15(24-2)14(18)9-13/h3-9,19H,10H2,1-2H3.
What are the key properties of 3-chloro-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide?
3-chloro-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide has a molecular weight of 393.85 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 66485558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).