4-[2-(3-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-yl]-1,4-oxazepane

C20H24N2O3S — CID 142592152

IUPAC4-[2-(3-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-yl]-1,4-oxazepane
SMILESCc1cccc(S(=O)(=O)N2Cc3cccc(N4CCCOCC4)c3C2)c1
InChIInChI=1S/C20H24N2O3S/c1-16-5-2-7-18(13-16)26(23,24)22-14-17-6-3-8-20(19(17)15-22)21-9-4-11-25-12-10-21/h2-3,5-8,13H,4,9-12,14-15H2,1H3
InChIKeyCYSGBABALZNVGU-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.93
Rot. Bonds3

About 4-[2-(3-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-yl]-1,4-oxazepane

4-[2-(3-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-yl]-1,4-oxazepane (PubChem CID 142592152) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 4-[2-(3-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-yl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[2-(3-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-yl]-1,4-oxazepane
PubChem CID142592152
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name4-[2-(3-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-yl]-1,4-oxazepane
SMILESCc1cccc(S(=O)(=O)N2Cc3cccc(N4CCCOCC4)c3C2)c1
InChIInChI=1S/C20H24N2O3S/c1-16-5-2-7-18(13-16)26(23,24)22-14-17-6-3-8-20(19(17)15-22)21-9-4-11-25-12-10-21/h2-3,5-8,13H,4,9-12,14-15H2,1H3
InChIKeyCYSGBABALZNVGU-UHFFFAOYSA-N
XLogP2.93
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methylpiperazin-1-yl)-2-pyridin-3-ylsulfonyl-1,3-dihydroisoindole
CID 142592094
2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 61019131
2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 113080881
N,N-diethyl-1-[2-(3-fluorophenyl)sulfonyl-1,3-dihydroisoindol-4-yl]piperidin-4-amine
CID 142592198
4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane
CID 13148160
6-(3-methylphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine
CID 90585438
1-(2,5-dimethylphenyl)-4-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 650477
4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,4-oxazepane
CID 81215541
1-cycloheptyl-4-(3-methylphenyl)sulfonylpiperazine
CID 113074976
3-morpholin-4-ylsulfonyl-N-(2-pyrrolidin-1-ylphenyl)benzamide
CID 2714735
1-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
CID 69442939
3-[(3-methylphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid
CID 146074114

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-yl]-1,4-oxazepane?
The IUPAC name of 4-[2-(3-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-yl]-1,4-oxazepane (CID 142592152) is 4-[2-(3-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-yl]-1,4-oxazepane.
What is the SMILES notation for 4-[2-(3-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-yl]-1,4-oxazepane?
The canonical SMILES for 4-[2-(3-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-yl]-1,4-oxazepane is Cc1cccc(S(=O)(=O)N2Cc3cccc(N4CCCOCC4)c3C2)c1.
What is the InChIKey of 4-[2-(3-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-yl]-1,4-oxazepane?
The InChIKey is CYSGBABALZNVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-16-5-2-7-18(13-16)26(23,24)22-14-17-6-3-8-20(19(17)15-22)21-9-4-11-25-12-10-21/h2-3,5-8,13H,4,9-12,14-15H2,1H3.
What are the key properties of 4-[2-(3-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-yl]-1,4-oxazepane?
4-[2-(3-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-yl]-1,4-oxazepane has a molecular weight of 372.49 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-yl]-1,4-oxazepane is sourced from PubChem (CID 142592152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).