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

C17H17BrN2O4S — CID 99990171

IUPAC(3aR,7aR)-2-[1-(4-bromophenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CC=CC[C@H]2C(=O)N1C1CN(S(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C17H17BrN2O4S/c18-11-5-7-13(8-6-11)25(23,24)19-9-12(10-19)20-16(21)14-3-1-2-4-15(14)17(20)22/h1-2,5-8,12,14-15H,3-4,9-10H2/t14-,15-/m1/s1
InChIKeyMTIDYYFHENOOER-HUUCEWRRSA-N
MW425.30 g/mol
LogP1.77
Rot. Bonds3

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

(3aR,7aR)-2-[1-(4-bromophenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 99990171) has the molecular formula C17H17BrN2O4S and a molecular weight of 425.30 g/mol. Its IUPAC name is (3aR,7aR)-2-[1-(4-bromophenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[1-(4-bromophenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID99990171
Molecular FormulaC17H17BrN2O4S
Molecular Weight425.30 g/mol
Exact Mass424.01
IUPAC Name(3aR,7aR)-2-[1-(4-bromophenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CC=CC[C@H]2C(=O)N1C1CN(S(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C17H17BrN2O4S/c18-11-5-7-13(8-6-11)25(23,24)19-9-12(10-19)20-16(21)14-3-1-2-4-15(14)17(20)22/h1-2,5-8,12,14-15H,3-4,9-10H2/t14-,15-/m1/s1
InChIKeyMTIDYYFHENOOER-HUUCEWRRSA-N
XLogP1.77
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.30
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[1-[4-(3-methylphenyl)phenyl]sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 86265427
2-(1-pyridin-3-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 86265415
2-[1-(3-chloro-4-methoxyphenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 86265422
(3aR,7aS)-2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99990204
(3aS,7aS)-2-[1-(5-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99990065
(3aS,7aS)-2-[1-(1H-imidazol-5-ylsulfonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99990119
5-(4-bromophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211809
(3aR,7aS)-2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99990220
1-(4-bromophenyl)sulfonyl-3-ethylsulfonylazetidine
CID 121164715
2-(4-bromophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3098854
3-[1-(4-chlorophenyl)sulfonylazetidin-3-yl]imidazolidine-2,4-dione
CID 121159644
4-(4-bromophenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 22503089

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[1-(4-bromophenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[1-(4-bromophenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 99990171) is (3aR,7aR)-2-[1-(4-bromophenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[1-(4-bromophenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[1-(4-bromophenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@@H]2CC=CC[C@H]2C(=O)N1C1CN(S(=O)(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of (3aR,7aR)-2-[1-(4-bromophenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is MTIDYYFHENOOER-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H17BrN2O4S/c18-11-5-7-13(8-6-11)25(23,24)19-9-12(10-19)20-16(21)14-3-1-2-4-15(14)17(20)22/h1-2,5-8,12,14-15H,3-4,9-10H2/t14-,15-/m1/s1.
What are the key properties of (3aR,7aR)-2-[1-(4-bromophenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-[1-(4-bromophenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 425.30 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[1-(4-bromophenyl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 99990171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).