N-[(1S,2R,3S,4S,5R)-3-bromo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-4-methylbenzenesulfonamide

C20H22BrNO5S — CID 10863612

IUPACN-[(1S,2R,3S,4S,5R)-3-bromo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2[C@H](Br)[C@@H](OCc3ccccc3)[C@@H]3OC[C@H]2O3)cc1
InChIInChI=1S/C20H22BrNO5S/c1-13-7-9-15(10-8-13)28(23,24)22-18-16-12-26-20(27-16)19(17(18)21)25-11-14-5-3-2-4-6-14/h2-10,16-20,22H,11-12H2,1H3/t16-,17+,18-,19-,20-/m1/s1
InChIKeyHZEMWQLBSIQEMT-USYVTKNRSA-N
MW468.37 g/mol
LogP2.75
Rot. Bonds6

About N-[(1S,2R,3S,4S,5R)-3-bromo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-4-methylbenzenesulfonamide

N-[(1S,2R,3S,4S,5R)-3-bromo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 10863612) has the molecular formula C20H22BrNO5S and a molecular weight of 468.37 g/mol. Its IUPAC name is N-[(1S,2R,3S,4S,5R)-3-bromo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2R,3S,4S,5R)-3-bromo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-4-methylbenzenesulfonamide
PubChem CID10863612
Molecular FormulaC20H22BrNO5S
Molecular Weight468.37 g/mol
Exact Mass467.04
IUPAC NameN-[(1S,2R,3S,4S,5R)-3-bromo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2[C@H](Br)[C@@H](OCc3ccccc3)[C@@H]3OC[C@H]2O3)cc1
InChIInChI=1S/C20H22BrNO5S/c1-13-7-9-15(10-8-13)28(23,24)22-18-16-12-26-20(27-16)19(17(18)21)25-11-14-5-3-2-4-6-14/h2-10,16-20,22H,11-12H2,1H3/t16-,17+,18-,19-,20-/m1/s1
InChIKeyHZEMWQLBSIQEMT-USYVTKNRSA-N
XLogP2.75
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.37
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(1S,2R,3S,4S,5R)-3-bromo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

N-[(1R,2S,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-2-nitrobenzenesulfonamide
CID 101269685
N-[(1S,2S,3R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-4-methylbenzenesulfonamide
CID 10918684
N-[2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 135067404
2-methoxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74021074
N-[(2R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-methylbenzenesulfonamide
CID 102217218
N-[(Z)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]-4-methylbenzenesulfonamide
CID 45378579
(1R,2S,3S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 12905001
N-[(1S,3S,4R,5R)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-4-methylbenzenesulfonamide
CID 45100933
2,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde
CID 123219168
[(1R,2R,3S,4R,5R)-4-acetyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 14033686
[(2R,3R,4R,5R)-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 4-methylbenzenesulfonate
CID 171126341
[(2S,3R,4R,5R)-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 4-methylbenzenesulfonate
CID 171123994

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4S,5R)-3-bromo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S,2R,3S,4S,5R)-3-bromo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-4-methylbenzenesulfonamide (CID 10863612) is N-[(1S,2R,3S,4S,5R)-3-bromo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S,2R,3S,4S,5R)-3-bromo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S,2R,3S,4S,5R)-3-bromo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H]2[C@H](Br)[C@@H](OCc3ccccc3)[C@@H]3OC[C@H]2O3)cc1.
What is the InChIKey of N-[(1S,2R,3S,4S,5R)-3-bromo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is HZEMWQLBSIQEMT-USYVTKNRSA-N. The full InChI is InChI=1S/C20H22BrNO5S/c1-13-7-9-15(10-8-13)28(23,24)22-18-16-12-26-20(27-16)19(17(18)21)25-11-14-5-3-2-4-6-14/h2-10,16-20,22H,11-12H2,1H3/t16-,17+,18-,19-,20-/m1/s1.
What are the key properties of N-[(1S,2R,3S,4S,5R)-3-bromo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-4-methylbenzenesulfonamide?
N-[(1S,2R,3S,4S,5R)-3-bromo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 468.37 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S,4S,5R)-3-bromo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10863612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).