4-[5-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide

C18H17N3O5S — CID 99793587

IUPAC4-[5-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide
SMILESCOc1ccc2c(c1)OC[C@@H](c1nc(-c3ccc(S(N)(=O)=O)cc3)no1)C2
InChIInChI=1S/C18H17N3O5S/c1-24-14-5-2-12-8-13(10-25-16(12)9-14)18-20-17(21-26-18)11-3-6-15(7-4-11)27(19,22)23/h2-7,9,13H,8,10H2,1H3,(H2,19,22,23)/t13-/m0/s1
InChIKeyJRQPARGUKLFFOY-ZDUSSCGKSA-N
MW387.42 g/mol
LogP2.11
Rot. Bonds4

About 4-[5-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide

4-[5-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide (PubChem CID 99793587) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is 4-[5-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide
PubChem CID99793587
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name4-[5-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide
SMILESCOc1ccc2c(c1)OC[C@@H](c1nc(-c3ccc(S(N)(=O)=O)cc3)no1)C2
InChIInChI=1S/C18H17N3O5S/c1-24-14-5-2-12-8-13(10-25-16(12)9-14)18-20-17(21-26-18)11-3-6-15(7-4-11)27(19,22)23/h2-7,9,13H,8,10H2,1H3,(H2,19,22,23)/t13-/m0/s1
InChIKeyJRQPARGUKLFFOY-ZDUSSCGKSA-N
XLogP2.11
TPSA117.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 102562715
5-[(3R)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 100677731
4-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 136535361
3-(4-methoxyphenyl)-5-[(3S)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-3-yl]-1,2,4-oxadiazole
CID 27443705
cis-(1S,3R)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 106323187
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 5138460
[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl] N,N-dimethylsulfamate
CID 2742690
3-(4-fluorophenyl)-5-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 1453941
3-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-4-methoxybenzenesulfonamide
CID 50747537
3-(4-methoxyphenyl)-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120838044
5-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzoxazol-6-yl]pyrimidin-2-amine
CID 68573357
5-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole
CID 24731548

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-[5-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide (CID 99793587) is 4-[5-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide is COc1ccc2c(c1)OC[C@@H](c1nc(-c3ccc(S(N)(=O)=O)cc3)no1)C2.
What is the InChIKey of 4-[5-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide?
The InChIKey is JRQPARGUKLFFOY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-24-14-5-2-12-8-13(10-25-16(12)9-14)18-20-17(21-26-18)11-3-6-15(7-4-11)27(19,22)23/h2-7,9,13H,8,10H2,1H3,(H2,19,22,23)/t13-/m0/s1.
What are the key properties of 4-[5-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide?
4-[5-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide has a molecular weight of 387.42 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 99793587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).