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

C19H19ClN2O7S — CID 101269685

IUPACN-[(1R,2S,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N[C@@H]1[C@@H](Cl)[C@@H]2OC[C@@H](O2)[C@H]1OCc1ccccc1
InChIInChI=1S/C19H19ClN2O7S/c20-16-17(21-30(25,26)15-9-5-4-8-13(15)22(23)24)18(14-11-28-19(16)29-14)27-10-12-6-2-1-3-7-12/h1-9,14,16-19,21H,10-11H2/t14-,16-,17-,18-,19-/m1/s1
InChIKeyGBUQPBKIGPYMNR-WSIUPNEHSA-N
MW454.89 g/mol
LogP2.19
Rot. Bonds7

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

N-[(1R,2S,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-2-nitrobenzenesulfonamide (PubChem CID 101269685) has the molecular formula C19H19ClN2O7S and a molecular weight of 454.89 g/mol. Its IUPAC name is N-[(1R,2S,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2S,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-2-nitrobenzenesulfonamide
PubChem CID101269685
Molecular FormulaC19H19ClN2O7S
Molecular Weight454.89 g/mol
Exact Mass454.06
IUPAC NameN-[(1R,2S,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N[C@@H]1[C@@H](Cl)[C@@H]2OC[C@@H](O2)[C@H]1OCc1ccccc1
InChIInChI=1S/C19H19ClN2O7S/c20-16-17(21-30(25,26)15-9-5-4-8-13(15)22(23)24)18(14-11-28-19(16)29-14)27-10-12-6-2-1-3-7-12/h1-9,14,16-19,21H,10-11H2/t14-,16-,17-,18-,19-/m1/s1
InChIKeyGBUQPBKIGPYMNR-WSIUPNEHSA-N
XLogP2.19
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

N-[(1S,2R,3S,4S,5R)-3-bromo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-4-methylbenzenesulfonamide
CID 10863612
(1R,2R,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 10880183
N-[(3S,4S)-4-benzyl-5-oxooxolan-3-yl]-2-nitrobenzenesulfonamide
CID 139065129
N-(2-chlorocyclohexyl)-2-nitrobenzenesulfonamide
CID 106441995
N-(1-benzylpiperidin-4-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 18197763
N-[2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 135067404
benzyl-[(1R,2R,3R,4S,5R)-3-bromo-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]azanium bromide
CID 11113661
2-methoxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74021074
2,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde
CID 123219168
(1S,4R,5R,6R)-3-benzyl-5-phenylmethoxy-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonane
CID 11198091
(1R,2S,3S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 12905001
tert-butyl (2S)-4-methyl-2-[(3R,4R,5R)-3-methyl-4-[(2-nitrophenyl)sulfonylamino]-2-oxo-5-phenylmethoxypiperidin-1-yl]pentanoate
CID 177390734

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(1R,2S,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-2-nitrobenzenesulfonamide (CID 101269685) is N-[(1R,2S,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1R,2S,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1R,2S,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)N[C@@H]1[C@@H](Cl)[C@@H]2OC[C@@H](O2)[C@H]1OCc1ccccc1.
What is the InChIKey of N-[(1R,2S,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-2-nitrobenzenesulfonamide?
The InChIKey is GBUQPBKIGPYMNR-WSIUPNEHSA-N. The full InChI is InChI=1S/C19H19ClN2O7S/c20-16-17(21-30(25,26)15-9-5-4-8-13(15)22(23)24)18(14-11-28-19(16)29-14)27-10-12-6-2-1-3-7-12/h1-9,14,16-19,21H,10-11H2/t14-,16-,17-,18-,19-/m1/s1.
What are the key properties of N-[(1R,2S,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-2-nitrobenzenesulfonamide?
N-[(1R,2S,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-2-nitrobenzenesulfonamide has a molecular weight of 454.89 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 101269685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).