4-sulfamoyl-N-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-3-yl]benzamide

C13H18N2O7S — CID 164628868

IUPAC4-sulfamoyl-N-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-3-yl]benzamide
SMILESC[C@@H]1OC[C@@](O)(NC(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](O)[C@H]1O
InChIInChI=1S/C13H18N2O7S/c1-7-10(16)11(17)13(19,6-22-7)15-12(18)8-2-4-9(5-3-8)23(14,20)21/h2-5,7,10-11,16-17,19H,6H2,1H3,(H,15,18)(H2,14,20,21)/t7-,10-,11+,13-/m0/s1
InChIKeyOBUUTXDXOMKCJI-CXSMTQNASA-N
MW346.36 g/mol
LogP-2.11
Rot. Bonds3

About 4-sulfamoyl-N-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-3-yl]benzamide

4-sulfamoyl-N-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-3-yl]benzamide (PubChem CID 164628868) has the molecular formula C13H18N2O7S and a molecular weight of 346.36 g/mol. Its IUPAC name is 4-sulfamoyl-N-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-3-yl]benzamide.

Molecular Properties

Compound Name4-sulfamoyl-N-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-3-yl]benzamide
PubChem CID164628868
Molecular FormulaC13H18N2O7S
Molecular Weight346.36 g/mol
Exact Mass346.08
IUPAC Name4-sulfamoyl-N-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-3-yl]benzamide
SMILESC[C@@H]1OC[C@@](O)(NC(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](O)[C@H]1O
InChIInChI=1S/C13H18N2O7S/c1-7-10(16)11(17)13(19,6-22-7)15-12(18)8-2-4-9(5-3-8)23(14,20)21/h2-5,7,10-11,16-17,19H,6H2,1H3,(H,15,18)(H2,14,20,21)/t7-,10-,11+,13-/m0/s1
InChIKeyOBUUTXDXOMKCJI-CXSMTQNASA-N
XLogP-2.11
TPSA159.18 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 5-2.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-sulfamoyl-N-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-3-yl]benzamide?
The IUPAC name of 4-sulfamoyl-N-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-3-yl]benzamide (CID 164628868) is 4-sulfamoyl-N-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-3-yl]benzamide.
What is the SMILES notation for 4-sulfamoyl-N-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-3-yl]benzamide?
The canonical SMILES for 4-sulfamoyl-N-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-3-yl]benzamide is C[C@@H]1OC[C@@](O)(NC(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](O)[C@H]1O.
What is the InChIKey of 4-sulfamoyl-N-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-3-yl]benzamide?
The InChIKey is OBUUTXDXOMKCJI-CXSMTQNASA-N. The full InChI is InChI=1S/C13H18N2O7S/c1-7-10(16)11(17)13(19,6-22-7)15-12(18)8-2-4-9(5-3-8)23(14,20)21/h2-5,7,10-11,16-17,19H,6H2,1H3,(H,15,18)(H2,14,20,21)/t7-,10-,11+,13-/m0/s1.
What are the key properties of 4-sulfamoyl-N-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-3-yl]benzamide?
4-sulfamoyl-N-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-3-yl]benzamide has a molecular weight of 346.36 g/mol, XLogP of -2.11, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfamoyl-N-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-3-yl]benzamide is sourced from PubChem (CID 164628868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).