4-bromo-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]benzenesulfonamide

C13H18BrNO7S — CID 123627153

IUPAC4-bromo-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]benzenesulfonamide
SMILESCOC1OC(CNS(=O)(=O)c2ccc(Br)cc2)C(O)C(O)C1O
InChIInChI=1S/C13H18BrNO7S/c1-21-13-12(18)11(17)10(16)9(22-13)6-15-23(19,20)8-4-2-7(14)3-5-8/h2-5,9-13,15-18H,6H2,1H3
InChIKeyHHPJKXSVYORQJJ-UHFFFAOYSA-N
MW412.26 g/mol
LogP-0.82
Rot. Bonds5

About 4-bromo-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]benzenesulfonamide

4-bromo-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]benzenesulfonamide (PubChem CID 123627153) has the molecular formula C13H18BrNO7S and a molecular weight of 412.26 g/mol. Its IUPAC name is 4-bromo-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]benzenesulfonamide
PubChem CID123627153
Molecular FormulaC13H18BrNO7S
Molecular Weight412.26 g/mol
Exact Mass411.00
IUPAC Name4-bromo-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]benzenesulfonamide
SMILESCOC1OC(CNS(=O)(=O)c2ccc(Br)cc2)C(O)C(O)C1O
InChIInChI=1S/C13H18BrNO7S/c1-21-13-12(18)11(17)10(16)9(22-13)6-15-23(19,20)8-4-2-7(14)3-5-8/h2-5,9-13,15-18H,6H2,1H3
InChIKeyHHPJKXSVYORQJJ-UHFFFAOYSA-N
XLogP-0.82
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.26
LogP ≤ 5-0.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-nitro-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide
CID 72836884
2,4,6-trimethyl-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]benzenesulfonamide
CID 123539226
4-sulfamoyl-N-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzamide
CID 166628221
(E)-2-phenyl-N-[[(2R,4R,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]ethenesulfonamide
CID 118581595
methyl 2-[(4-bromophenyl)sulfonylamino]acetate
CID 669307
4-bromo-N-(3-methoxypropyl)benzenesulfonamide
CID 4619228
N-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanamide
CID 11708716
2-[(2R,3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 162847941
(2S,3R,4S,5S,6R)-2-methoxy-6-[[4-(4-methoxyphenyl)butylamino]methyl]oxane-3,4,5-triol
CID 67800092
(3R,4R,6R)-2-ethyl-6-methoxyoxane-3,4,5-triol
CID 58503038
(2S,3S,4R,5R,6S,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 90760723
(2R,3R,4S,5R,6R)-2-(hydroxy(113C)methyl)-6-methoxy(2,3-13C2)oxane-3,4,5-triol
CID 101247773

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]benzenesulfonamide (CID 123627153) is 4-bromo-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]benzenesulfonamide is COC1OC(CNS(=O)(=O)c2ccc(Br)cc2)C(O)C(O)C1O.
What is the InChIKey of 4-bromo-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]benzenesulfonamide?
The InChIKey is HHPJKXSVYORQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO7S/c1-21-13-12(18)11(17)10(16)9(22-13)6-15-23(19,20)8-4-2-7(14)3-5-8/h2-5,9-13,15-18H,6H2,1H3.
What are the key properties of 4-bromo-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]benzenesulfonamide?
4-bromo-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]benzenesulfonamide has a molecular weight of 412.26 g/mol, XLogP of -0.82, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 123627153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).