[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4-sulfamoylbenzoyl)amino]carbamothioylamino]oxan-2-yl]methyl acetate

C22H28N4O12S2 — CID 57392250

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4-sulfamoylbenzoyl)amino]carbamothioylamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](NC(=S)NNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H28N4O12S2/c1-10(27)34-9-16-17(35-11(2)28)18(36-12(3)29)19(37-13(4)30)21(38-16)24-22(39)26-25-20(31)14-5-7-15(8-6-14)40(23,32)33/h5-8,16-19,21H,9H2,1-4H3,(H,25,31)(H2,23,32,33)(H2,24,26,39)/t16-,17+,18+,19-,21-/m1/s1
InChIKeyLZSNZHCGBZCKRL-WVXKDWSHSA-N
MW604.62 g/mol
LogP-1.47
Rot. Bonds8

About [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4-sulfamoylbenzoyl)amino]carbamothioylamino]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4-sulfamoylbenzoyl)amino]carbamothioylamino]oxan-2-yl]methyl acetate (PubChem CID 57392250) has the molecular formula C22H28N4O12S2 and a molecular weight of 604.62 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4-sulfamoylbenzoyl)amino]carbamothioylamino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4-sulfamoylbenzoyl)amino]carbamothioylamino]oxan-2-yl]methyl acetate
PubChem CID57392250
Molecular FormulaC22H28N4O12S2
Molecular Weight604.62 g/mol
Exact Mass604.11
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4-sulfamoylbenzoyl)amino]carbamothioylamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](NC(=S)NNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H28N4O12S2/c1-10(27)34-9-16-17(35-11(2)28)18(36-12(3)29)19(37-13(4)30)21(38-16)24-22(39)26-25-20(31)14-5-7-15(8-6-14)40(23,32)33/h5-8,16-19,21H,9H2,1-4H3,(H,25,31)(H2,23,32,33)(H2,24,26,39)/t16-,17+,18+,19-,21-/m1/s1
InChIKeyLZSNZHCGBZCKRL-WVXKDWSHSA-N
XLogP-1.47
TPSA227.75 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.62
LogP ≤ 5-1.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4-sulfamoylbenzoyl)amino]carbamothioylamino]oxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-sulfamoylbenzoyl)amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
CID 57384116
1-[(4-sulfamoylbenzoyl)amino]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
CID 57384117
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4-sulfamoylbenzoyl)amino]carbamothioylamino]oxan-2-yl]methyl acetate
CID 57394009
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(4-sulfamoylbenzoyl)amino]carbamothioylamino]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 57394010
1-[(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]-3-[(4-sulfamoylbenzoyl)amino]thiourea
CID 57396530
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[[(4-sulfamoylbenzoyl)amino]carbamothioylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 57397550
1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[(4-sulfamoylbenzoyl)amino]thiourea
CID 57398318
1-[(4-Morpholin-4-ylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 3169071
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4-methylphenyl)sulfonylamino]carbamothioylamino]oxan-2-yl]methyl acetate
CID 76312407
1-[[(2R)-oxolan-2-yl]methyl]-3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiourea
CID 1176481
1-[[(2S)-oxolan-2-yl]methyl]-3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiourea
CID 1176482
1-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1176485

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4-sulfamoylbenzoyl)amino]carbamothioylamino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4-sulfamoylbenzoyl)amino]carbamothioylamino]oxan-2-yl]methyl acetate (CID 57392250) is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4-sulfamoylbenzoyl)amino]carbamothioylamino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4-sulfamoylbenzoyl)amino]carbamothioylamino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4-sulfamoylbenzoyl)amino]carbamothioylamino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](NC(=S)NNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4-sulfamoylbenzoyl)amino]carbamothioylamino]oxan-2-yl]methyl acetate?
The InChIKey is LZSNZHCGBZCKRL-WVXKDWSHSA-N. The full InChI is InChI=1S/C22H28N4O12S2/c1-10(27)34-9-16-17(35-11(2)28)18(36-12(3)29)19(37-13(4)30)21(38-16)24-22(39)26-25-20(31)14-5-7-15(8-6-14)40(23,32)33/h5-8,16-19,21H,9H2,1-4H3,(H,25,31)(H2,23,32,33)(H2,24,26,39)/t16-,17+,18+,19-,21-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4-sulfamoylbenzoyl)amino]carbamothioylamino]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4-sulfamoylbenzoyl)amino]carbamothioylamino]oxan-2-yl]methyl acetate has a molecular weight of 604.62 g/mol, XLogP of -1.47, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4-sulfamoylbenzoyl)amino]carbamothioylamino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 57392250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).