5-[[(2R,3S,4R,5R)-5-[(3-bromobenzoyl)amino]-3,4,6-trihydroxyoxan-2-yl]methylsulfamoyl]-2-methylfuran-3-carboxylic acid

C19H21BrN2O10S — CID 57411679

IUPAC5-[[(2R,3S,4R,5R)-5-[(3-bromobenzoyl)amino]-3,4,6-trihydroxyoxan-2-yl]methylsulfamoyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(S(=O)(=O)NC[C@H]2OC(O)[C@H](NC(=O)c3cccc(Br)c3)[C@@H](O)[C@@H]2O)cc1C(=O)O
InChIInChI=1S/C19H21BrN2O10S/c1-8-11(18(26)27)6-13(31-8)33(29,30)21-7-12-15(23)16(24)14(19(28)32-12)22-17(25)9-3-2-4-10(20)5-9/h2-6,12,14-16,19,21,23-24,28H,7H2,1H3,(H,22,25)(H,26,27)/t12-,14-,15-,16-,19?/m1/s1
InChIKeyGEVMYBPXLUPCSS-VGFLMNAYSA-N
MW549.35 g/mol
LogP-0.44
Rot. Bonds7

About 5-[[(2R,3S,4R,5R)-5-[(3-bromobenzoyl)amino]-3,4,6-trihydroxyoxan-2-yl]methylsulfamoyl]-2-methylfuran-3-carboxylic acid

5-[[(2R,3S,4R,5R)-5-[(3-bromobenzoyl)amino]-3,4,6-trihydroxyoxan-2-yl]methylsulfamoyl]-2-methylfuran-3-carboxylic acid (PubChem CID 57411679) has the molecular formula C19H21BrN2O10S and a molecular weight of 549.35 g/mol. Its IUPAC name is 5-[[(2R,3S,4R,5R)-5-[(3-bromobenzoyl)amino]-3,4,6-trihydroxyoxan-2-yl]methylsulfamoyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(2R,3S,4R,5R)-5-[(3-bromobenzoyl)amino]-3,4,6-trihydroxyoxan-2-yl]methylsulfamoyl]-2-methylfuran-3-carboxylic acid
PubChem CID57411679
Molecular FormulaC19H21BrN2O10S
Molecular Weight549.35 g/mol
Exact Mass548.01
IUPAC Name5-[[(2R,3S,4R,5R)-5-[(3-bromobenzoyl)amino]-3,4,6-trihydroxyoxan-2-yl]methylsulfamoyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(S(=O)(=O)NC[C@H]2OC(O)[C@H](NC(=O)c3cccc(Br)c3)[C@@H](O)[C@@H]2O)cc1C(=O)O
InChIInChI=1S/C19H21BrN2O10S/c1-8-11(18(26)27)6-13(31-8)33(29,30)21-7-12-15(23)16(24)14(19(28)32-12)22-17(25)9-3-2-4-10(20)5-9/h2-6,12,14-16,19,21,23-24,28H,7H2,1H3,(H,22,25)(H,26,27)/t12-,14-,15-,16-,19?/m1/s1
InChIKeyGEVMYBPXLUPCSS-VGFLMNAYSA-N
XLogP-0.44
TPSA195.63 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.35
LogP ≤ 5-0.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 5-[[(2R,3S,4R,5R)-5-[(3-bromobenzoyl)amino]-3,4,6-trihydroxyoxan-2-yl]methylsulfamoyl]-2-methylfuran-3-carboxylic acid with MolForge

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Related Compounds

3-bromo-N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
CID 162533973
3-bromo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
CID 162533961
2-methyl-5-[[[3-(propylsulfonylamino)benzoyl]amino]methyl]furan-3-carboxylic acid
CID 119226985
3-bromo-N-(1-methylpyrrolidin-3-yl)benzamide
CID 61342409
1-(3-bromophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione
CID 43321253
5-[[(3-ethylsulfonylbenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 120523931
methyl 4-[(3-bromobenzoyl)amino]piperidine-1-carboxylate
CID 47392498
3-bromobenzoic acid;ethane
CID 143530590
4-iodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide;4-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
CID 161428676
3-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide
CID 40546214
N-(2-adamantyl)-3-bromobenzamide
CID 771513
3-bromo-N-[2-(propylsulfonylamino)ethyl]benzamide
CID 51104006

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,3S,4R,5R)-5-[(3-bromobenzoyl)amino]-3,4,6-trihydroxyoxan-2-yl]methylsulfamoyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[(2R,3S,4R,5R)-5-[(3-bromobenzoyl)amino]-3,4,6-trihydroxyoxan-2-yl]methylsulfamoyl]-2-methylfuran-3-carboxylic acid (CID 57411679) is 5-[[(2R,3S,4R,5R)-5-[(3-bromobenzoyl)amino]-3,4,6-trihydroxyoxan-2-yl]methylsulfamoyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[(2R,3S,4R,5R)-5-[(3-bromobenzoyl)amino]-3,4,6-trihydroxyoxan-2-yl]methylsulfamoyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[(2R,3S,4R,5R)-5-[(3-bromobenzoyl)amino]-3,4,6-trihydroxyoxan-2-yl]methylsulfamoyl]-2-methylfuran-3-carboxylic acid is Cc1oc(S(=O)(=O)NC[C@H]2OC(O)[C@H](NC(=O)c3cccc(Br)c3)[C@@H](O)[C@@H]2O)cc1C(=O)O.
What is the InChIKey of 5-[[(2R,3S,4R,5R)-5-[(3-bromobenzoyl)amino]-3,4,6-trihydroxyoxan-2-yl]methylsulfamoyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is GEVMYBPXLUPCSS-VGFLMNAYSA-N. The full InChI is InChI=1S/C19H21BrN2O10S/c1-8-11(18(26)27)6-13(31-8)33(29,30)21-7-12-15(23)16(24)14(19(28)32-12)22-17(25)9-3-2-4-10(20)5-9/h2-6,12,14-16,19,21,23-24,28H,7H2,1H3,(H,22,25)(H,26,27)/t12-,14-,15-,16-,19?/m1/s1.
What are the key properties of 5-[[(2R,3S,4R,5R)-5-[(3-bromobenzoyl)amino]-3,4,6-trihydroxyoxan-2-yl]methylsulfamoyl]-2-methylfuran-3-carboxylic acid?
5-[[(2R,3S,4R,5R)-5-[(3-bromobenzoyl)amino]-3,4,6-trihydroxyoxan-2-yl]methylsulfamoyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 549.35 g/mol, XLogP of -0.44, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R,3S,4R,5R)-5-[(3-bromobenzoyl)amino]-3,4,6-trihydroxyoxan-2-yl]methylsulfamoyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 57411679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).