(3aS,4R,7aR)-N-(4-bromophenyl)-2-oxo-N-phenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiol-4-amine

C18H18BrNO3S — CID 126674425

IUPAC(3aS,4R,7aR)-N-(4-bromophenyl)-2-oxo-N-phenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiol-4-amine
SMILESO=S1O[C@H]2[C@H](N(c3ccccc3)c3ccc(Br)cc3)CCC[C@H]2O1
InChIInChI=1S/C18H18BrNO3S/c19-13-9-11-15(12-10-13)20(14-5-2-1-3-6-14)16-7-4-8-17-18(16)23-24(21)22-17/h1-3,5-6,9-12,16-18H,4,7-8H2/t16-,17-,18+,24?/m1/s1
InChIKeyOPZRPHBXLNRFKX-NGEMFATLSA-N
MW408.32 g/mol
LogP4.50
Rot. Bonds3

About (3aS,4R,7aR)-N-(4-bromophenyl)-2-oxo-N-phenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiol-4-amine

(3aS,4R,7aR)-N-(4-bromophenyl)-2-oxo-N-phenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiol-4-amine (PubChem CID 126674425) has the molecular formula C18H18BrNO3S and a molecular weight of 408.32 g/mol. Its IUPAC name is (3aS,4R,7aR)-N-(4-bromophenyl)-2-oxo-N-phenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiol-4-amine.

Molecular Properties

Compound Name(3aS,4R,7aR)-N-(4-bromophenyl)-2-oxo-N-phenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiol-4-amine
PubChem CID126674425
Molecular FormulaC18H18BrNO3S
Molecular Weight408.32 g/mol
Exact Mass407.02
IUPAC Name(3aS,4R,7aR)-N-(4-bromophenyl)-2-oxo-N-phenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiol-4-amine
SMILESO=S1O[C@H]2[C@H](N(c3ccccc3)c3ccc(Br)cc3)CCC[C@H]2O1
InChIInChI=1S/C18H18BrNO3S/c19-13-9-11-15(12-10-13)20(14-5-2-1-3-6-14)16-7-4-8-17-18(16)23-24(21)22-17/h1-3,5-6,9-12,16-18H,4,7-8H2/t16-,17-,18+,24?/m1/s1
InChIKeyOPZRPHBXLNRFKX-NGEMFATLSA-N
XLogP4.50
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,4R,7aR)-N-(4-bromophenyl)-2-oxo-N-phenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiol-4-amine with MolForge

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Related Compounds

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CID 118368384
cis-(1S,2R)-2-(N-phenylanilino)cyclohexan-1-ol
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(3aR,7aS)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;10H-phenothiazine
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CID 143516798
N-cyclohexyl-4-methyl-N-phenylaniline
CID 58662978
4-bromo-N-[tert-butyl(dimethyl)silyl]-N-phenylaniline
CID 140821452
N-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfanyl)-N-(4-bromophenyl)hydroxylamine
CID 134287260
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trans-(1R,2R)-2-(N-methylanilino)cyclopentan-1-ol
CID 10631575
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CID 174480452
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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-N-(4-bromophenyl)-2-oxo-N-phenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiol-4-amine?
The IUPAC name of (3aS,4R,7aR)-N-(4-bromophenyl)-2-oxo-N-phenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiol-4-amine (CID 126674425) is (3aS,4R,7aR)-N-(4-bromophenyl)-2-oxo-N-phenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiol-4-amine.
What is the SMILES notation for (3aS,4R,7aR)-N-(4-bromophenyl)-2-oxo-N-phenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiol-4-amine?
The canonical SMILES for (3aS,4R,7aR)-N-(4-bromophenyl)-2-oxo-N-phenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiol-4-amine is O=S1O[C@H]2[C@H](N(c3ccccc3)c3ccc(Br)cc3)CCC[C@H]2O1.
What is the InChIKey of (3aS,4R,7aR)-N-(4-bromophenyl)-2-oxo-N-phenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiol-4-amine?
The InChIKey is OPZRPHBXLNRFKX-NGEMFATLSA-N. The full InChI is InChI=1S/C18H18BrNO3S/c19-13-9-11-15(12-10-13)20(14-5-2-1-3-6-14)16-7-4-8-17-18(16)23-24(21)22-17/h1-3,5-6,9-12,16-18H,4,7-8H2/t16-,17-,18+,24?/m1/s1.
What are the key properties of (3aS,4R,7aR)-N-(4-bromophenyl)-2-oxo-N-phenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiol-4-amine?
(3aS,4R,7aR)-N-(4-bromophenyl)-2-oxo-N-phenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiol-4-amine has a molecular weight of 408.32 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-N-(4-bromophenyl)-2-oxo-N-phenyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiol-4-amine is sourced from PubChem (CID 126674425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).