4-sulfamoyl-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]benzamide

C17H23N5O8S — CID 11974454

IUPAC4-sulfamoyl-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]benzamide
SMILESCO[C@H]1O[C@H](Cn2cc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H23N5O8S/c1-29-17-15(25)14(24)13(23)12(30-17)8-22-7-10(20-21-22)6-19-16(26)9-2-4-11(5-3-9)31(18,27)28/h2-5,7,12-15,17,23-25H,6,8H2,1H3,(H,19,26)(H2,18,27,28)/t12-,13-,14+,15-,17+/m1/s1
InChIKeyCUIHYXWFVVADCJ-GAGVYUBLSA-N
MW457.47 g/mol
LogP-2.69
Rot. Bonds7

About 4-sulfamoyl-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]benzamide

4-sulfamoyl-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]benzamide (PubChem CID 11974454) has the molecular formula C17H23N5O8S and a molecular weight of 457.47 g/mol. Its IUPAC name is 4-sulfamoyl-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-sulfamoyl-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]benzamide
PubChem CID11974454
Molecular FormulaC17H23N5O8S
Molecular Weight457.47 g/mol
Exact Mass457.13
IUPAC Name4-sulfamoyl-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]benzamide
SMILESCO[C@H]1O[C@H](Cn2cc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H23N5O8S/c1-29-17-15(25)14(24)13(23)12(30-17)8-22-7-10(20-21-22)6-19-16(26)9-2-4-11(5-3-9)31(18,27)28/h2-5,7,12-15,17,23-25H,6,8H2,1H3,(H,19,26)(H2,18,27,28)/t12-,13-,14+,15-,17+/m1/s1
InChIKeyCUIHYXWFVVADCJ-GAGVYUBLSA-N
XLogP-2.69
TPSA199.12 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.47
LogP ≤ 5-2.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 4-sulfamoyl-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]benzamide with MolForge

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Related Compounds

4-sulfamoyl-N-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzamide
CID 166628221
3-[[1-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methoxy]benzenesulfonamide
CID 164517206
4-sulfamoyl-N-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzamide
CID 11974725
4-sulfamoyl-N-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]benzamide
CID 11974451
N'-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]butanediamide
CID 122387053
(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]prop-2-enamide
CID 118384256
(Z)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]prop-2-enamide
CID 122669255
4-methoxy-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 3581074
N-[[1-[1-(furan-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
CID 59621002
N-[[1-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
CID 25177568
N-[[1-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
CID 25177403
N-[[1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]triazol-4-yl]methyl]benzamide
CID 11416731

Frequently Asked Questions

What is the IUPAC name of 4-sulfamoyl-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]benzamide?
The IUPAC name of 4-sulfamoyl-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]benzamide (CID 11974454) is 4-sulfamoyl-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]benzamide.
What is the SMILES notation for 4-sulfamoyl-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]benzamide?
The canonical SMILES for 4-sulfamoyl-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]benzamide is CO[C@H]1O[C@H](Cn2cc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 4-sulfamoyl-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]benzamide?
The InChIKey is CUIHYXWFVVADCJ-GAGVYUBLSA-N. The full InChI is InChI=1S/C17H23N5O8S/c1-29-17-15(25)14(24)13(23)12(30-17)8-22-7-10(20-21-22)6-19-16(26)9-2-4-11(5-3-9)31(18,27)28/h2-5,7,12-15,17,23-25H,6,8H2,1H3,(H,19,26)(H2,18,27,28)/t12-,13-,14+,15-,17+/m1/s1.
What are the key properties of 4-sulfamoyl-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]benzamide?
4-sulfamoyl-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]benzamide has a molecular weight of 457.47 g/mol, XLogP of -2.69, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfamoyl-N-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]benzamide is sourced from PubChem (CID 11974454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).