2-[1-(3-chloro-4-methoxyphenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C18H19ClN2O5S — CID 86265422

IUPAC2-[1-(3-chloro-4-methoxyphenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(S(=O)(=O)N2CC(N3C(=O)C4CC=CCC4C3=O)C2)cc1Cl
InChIInChI=1S/C18H19ClN2O5S/c1-26-16-7-6-12(8-15(16)19)27(24,25)20-9-11(10-20)21-17(22)13-4-2-3-5-14(13)18(21)23/h2-3,6-8,11,13-14H,4-5,9-10H2,1H3
InChIKeyKNMAAWLWJQBLBK-UHFFFAOYSA-N
MW410.88 g/mol
LogP1.67
Rot. Bonds4

About 2-[1-(3-chloro-4-methoxyphenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[1-(3-chloro-4-methoxyphenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 86265422) has the molecular formula C18H19ClN2O5S and a molecular weight of 410.88 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-methoxyphenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(3-chloro-4-methoxyphenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID86265422
Molecular FormulaC18H19ClN2O5S
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC Name2-[1-(3-chloro-4-methoxyphenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(S(=O)(=O)N2CC(N3C(=O)C4CC=CCC4C3=O)C2)cc1Cl
InChIInChI=1S/C18H19ClN2O5S/c1-26-16-7-6-12(8-15(16)19)27(24,25)20-9-11(10-20)21-17(22)13-4-2-3-5-14(13)18(21)23/h2-3,6-8,11,13-14H,4-5,9-10H2,1H3
InChIKeyKNMAAWLWJQBLBK-UHFFFAOYSA-N
XLogP1.67
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-4-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867911
1-(3-chloro-4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-amine
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(1S,5R)-7-(3-chloro-4-methoxyphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155919232
(3aS,7aS)-2-[1-(5-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99990065
4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 110721471
2-(1-pyridin-3-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 86265415
(3S,5S)-1-(4-chloro-3-methoxyphenyl)sulfonyl-3,5-dimethylpiperidine
CID 27244442
6-(3-chloro-4-methoxyphenyl)sulfonyl-2,2-difluoro-6-azaspiro[2.5]octane
CID 126851681
[4-(3-chloro-4-methoxyphenyl)sulfonylmorpholin-2-yl]methanamine
CID 114398495
[4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797098
4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,1-dioxothiolan-3-ol
CID 75443816
N-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]acetamide
CID 49458559

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-methoxyphenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[1-(3-chloro-4-methoxyphenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 86265422) is 2-[1-(3-chloro-4-methoxyphenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[1-(3-chloro-4-methoxyphenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[1-(3-chloro-4-methoxyphenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COc1ccc(S(=O)(=O)N2CC(N3C(=O)C4CC=CCC4C3=O)C2)cc1Cl.
What is the InChIKey of 2-[1-(3-chloro-4-methoxyphenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is KNMAAWLWJQBLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S/c1-26-16-7-6-12(8-15(16)19)27(24,25)20-9-11(10-20)21-17(22)13-4-2-3-5-14(13)18(21)23/h2-3,6-8,11,13-14H,4-5,9-10H2,1H3.
What are the key properties of 2-[1-(3-chloro-4-methoxyphenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[1-(3-chloro-4-methoxyphenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 410.88 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-methoxyphenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 86265422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).