2-amino-N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methylsulfamoyl]benzamide

C13H19N3O6S — CID 145288540

IUPAC2-amino-N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methylsulfamoyl]benzamide
SMILESC[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)c2ccccc2N)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H19N3O6S/c1-7-11(17)12(18)10(22-7)6-15-23(20,21)16-13(19)8-4-2-3-5-9(8)14/h2-5,7,10-12,15,17-18H,6,14H2,1H3,(H,16,19)/t7-,10+,11-,12+/m0/s1
InChIKeyBMPPCMMRSALDFT-FPQWWODTSA-N
MW345.38 g/mol
LogP-1.66
Rot. Bonds5

About 2-amino-N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methylsulfamoyl]benzamide

2-amino-N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methylsulfamoyl]benzamide (PubChem CID 145288540) has the molecular formula C13H19N3O6S and a molecular weight of 345.38 g/mol. Its IUPAC name is 2-amino-N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methylsulfamoyl]benzamide.

Molecular Properties

Compound Name2-amino-N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methylsulfamoyl]benzamide
PubChem CID145288540
Molecular FormulaC13H19N3O6S
Molecular Weight345.38 g/mol
Exact Mass345.10
IUPAC Name2-amino-N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methylsulfamoyl]benzamide
SMILESC[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)c2ccccc2N)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H19N3O6S/c1-7-11(17)12(18)10(22-7)6-15-23(20,21)16-13(19)8-4-2-3-5-9(8)14/h2-5,7,10-12,15,17-18H,6,14H2,1H3,(H,16,19)/t7-,10+,11-,12+/m0/s1
InChIKeyBMPPCMMRSALDFT-FPQWWODTSA-N
XLogP-1.66
TPSA150.98 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 5-1.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate
CID 145288547
2-amino-N-[[(2R,3S,4R,5R)-5-[6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide
CID 137470708
2-amino-N-(2-aminophenyl)sulfonylbenzamide
CID 166788214
N-[[(2R,3R,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide
CID 122231985
2-amino-N-[2-(ethylsulfonylamino)ethyl]benzamide
CID 119944537
2-amino-N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonylbenzamide
CID 91591325
2-amino-N'-methylsulfonylbenzohydrazide
CID 54331662
5-[2-(2-methylphenyl)ethynyl]-N-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]thiophene-2-sulfonamide
CID 155522021
2-amino-N-[4-(2,6-dimethylmorpholin-4-yl)butyl]benzamide
CID 119946742
[(2R,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate
CID 137470714
2-amino-N-[[(2R,3R,4R)-4-[6-amino-2-[3-(aminomethyl)anilino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide
CID 145288554
2-amino-N-(3,3,5-trimethylcyclohexyl)benzamide
CID 2806551

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methylsulfamoyl]benzamide?
The IUPAC name of 2-amino-N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methylsulfamoyl]benzamide (CID 145288540) is 2-amino-N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methylsulfamoyl]benzamide.
What is the SMILES notation for 2-amino-N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methylsulfamoyl]benzamide?
The canonical SMILES for 2-amino-N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methylsulfamoyl]benzamide is C[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)c2ccccc2N)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-amino-N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methylsulfamoyl]benzamide?
The InChIKey is BMPPCMMRSALDFT-FPQWWODTSA-N. The full InChI is InChI=1S/C13H19N3O6S/c1-7-11(17)12(18)10(22-7)6-15-23(20,21)16-13(19)8-4-2-3-5-9(8)14/h2-5,7,10-12,15,17-18H,6,14H2,1H3,(H,16,19)/t7-,10+,11-,12+/m0/s1.
What are the key properties of 2-amino-N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methylsulfamoyl]benzamide?
2-amino-N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methylsulfamoyl]benzamide has a molecular weight of 345.38 g/mol, XLogP of -1.66, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methylsulfamoyl]benzamide is sourced from PubChem (CID 145288540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).