[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[4-(4-bromophenyl)phenyl]sulfonylamino]hexyl] acetate

C28H32BrNO12S — CID 162426095

IUPAC[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[4-(4-bromophenyl)phenyl]sulfonylamino]hexyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](CNS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)OC(C)=O
InChIInChI=1S/C28H32BrNO12S/c1-16(31)38-15-26(40-18(3)33)28(42-20(5)35)27(41-19(4)34)25(39-17(2)32)14-30-43(36,37)24-12-8-22(9-13-24)21-6-10-23(29)11-7-21/h6-13,25-28,30H,14-15H2,1-5H3/t25-,26+,27+,28+/m0/s1
InChIKeyWAOUYFHMOHJQFQ-KUXCXQDQSA-N
MW686.53 g/mol
LogP2.68
Rot. Bonds14

About [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[4-(4-bromophenyl)phenyl]sulfonylamino]hexyl] acetate

[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[4-(4-bromophenyl)phenyl]sulfonylamino]hexyl] acetate (PubChem CID 162426095) has the molecular formula C28H32BrNO12S and a molecular weight of 686.53 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[4-(4-bromophenyl)phenyl]sulfonylamino]hexyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[4-(4-bromophenyl)phenyl]sulfonylamino]hexyl] acetate
PubChem CID162426095
Molecular FormulaC28H32BrNO12S
Molecular Weight686.53 g/mol
Exact Mass685.08
IUPAC Name[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[4-(4-bromophenyl)phenyl]sulfonylamino]hexyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](CNS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)OC(C)=O
InChIInChI=1S/C28H32BrNO12S/c1-16(31)38-15-26(40-18(3)33)28(42-20(5)35)27(41-19(4)34)25(39-17(2)32)14-30-43(36,37)24-12-8-22(9-13-24)21-6-10-23(29)11-7-21/h6-13,25-28,30H,14-15H2,1-5H3/t25-,26+,27+,28+/m0/s1
InChIKeyWAOUYFHMOHJQFQ-KUXCXQDQSA-N
XLogP2.68
TPSA177.67 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.53
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[4-(4-bromophenyl)phenyl]sulfonylamino]hexyl] acetate with MolForge

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Related Compounds

[(2S,3R,4S)-2,3,4-triacetyloxy-5-(4-bromoanilino)-5-oxopentyl] acetate
CID 41024598
methyl 2-bromo-3-[(4-bromophenyl)sulfonylamino]propanoate
CID 103493729
4-bromo-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
CID 102907719
acetyl chloride;(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;1-bromo-4-phenylbenzene;4-(4-bromophenyl)benzenesulfonic acid;4-(4-bromophenyl)benzenesulfonyl chloride;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;thionyl dichloride;[(3R,4R,5R,6S)-4,5,6-triacetyloxy-7-aminoheptan-3-yl] acetate;[(3R,4R,5R,6S)-4,5,6-triacetyloxy-7-[[4-(4-bromophenyl)phenyl]sulfonylamino]heptan-3-yl] acetate;hydrochloride
CID 163987606
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
3-[(4-bromophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66168161
3-[(4-bromophenyl)sulfonylamino]-2-methylpropanethioamide
CID 62667476
(3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate
CID 123857051
methyl 2-[(4-bromophenyl)sulfonylamino]acetate
CID 669307
[(2S,3R,4R,5R)-2-acetamido-3,4,5,6-tetraacetyloxyhexyl] acetate
CID 14535598
4-bromo-N-(3-methyl-2-oxobutyl)benzenesulfonamide
CID 64996479
[(2R,3R,4R,5S)-2,3,5,6-tetraacetyloxy-4-fluorohexyl] acetate
CID 22216924

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[4-(4-bromophenyl)phenyl]sulfonylamino]hexyl] acetate?
The IUPAC name of [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[4-(4-bromophenyl)phenyl]sulfonylamino]hexyl] acetate (CID 162426095) is [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[4-(4-bromophenyl)phenyl]sulfonylamino]hexyl] acetate.
What is the SMILES notation for [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[4-(4-bromophenyl)phenyl]sulfonylamino]hexyl] acetate?
The canonical SMILES for [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[4-(4-bromophenyl)phenyl]sulfonylamino]hexyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](CNS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[4-(4-bromophenyl)phenyl]sulfonylamino]hexyl] acetate?
The InChIKey is WAOUYFHMOHJQFQ-KUXCXQDQSA-N. The full InChI is InChI=1S/C28H32BrNO12S/c1-16(31)38-15-26(40-18(3)33)28(42-20(5)35)27(41-19(4)34)25(39-17(2)32)14-30-43(36,37)24-12-8-22(9-13-24)21-6-10-23(29)11-7-21/h6-13,25-28,30H,14-15H2,1-5H3/t25-,26+,27+,28+/m0/s1.
What are the key properties of [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[4-(4-bromophenyl)phenyl]sulfonylamino]hexyl] acetate?
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[4-(4-bromophenyl)phenyl]sulfonylamino]hexyl] acetate has a molecular weight of 686.53 g/mol, XLogP of 2.68, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[4-(4-bromophenyl)phenyl]sulfonylamino]hexyl] acetate is sourced from PubChem (CID 162426095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).