1-(4-methylphenyl)sulfonyl-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea

C14H20N2O8S — CID 164517432

IUPAC1-(4-methylphenyl)sulfonyl-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
SMILESCc1ccc(S(=O)(=O)NC(=O)NC2C(O)OC(CO)C(O)C2O)cc1
InChIInChI=1S/C14H20N2O8S/c1-7-2-4-8(5-3-7)25(22,23)16-14(21)15-10-12(19)11(18)9(6-17)24-13(10)20/h2-5,9-13,17-20H,6H2,1H3,(H2,15,16,21)
InChIKeyALUKBSAQUGRGOC-UHFFFAOYSA-N
MW376.39 g/mol
LogP-2.22
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea

1-(4-methylphenyl)sulfonyl-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea (PubChem CID 164517432) has the molecular formula C14H20N2O8S and a molecular weight of 376.39 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
PubChem CID164517432
Molecular FormulaC14H20N2O8S
Molecular Weight376.39 g/mol
Exact Mass376.09
IUPAC Name1-(4-methylphenyl)sulfonyl-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
SMILESCc1ccc(S(=O)(=O)NC(=O)NC2C(O)OC(CO)C(O)C2O)cc1
InChIInChI=1S/C14H20N2O8S/c1-7-2-4-8(5-3-7)25(22,23)16-14(21)15-10-12(19)11(18)9(6-17)24-13(10)20/h2-5,9-13,17-20H,6H2,1H3,(H2,15,16,21)
InChIKeyALUKBSAQUGRGOC-UHFFFAOYSA-N
XLogP-2.22
TPSA165.42 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.39
LogP ≤ 5-2.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-chlorophenyl)sulfonyl-3-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
CID 132526042
1-(4-chlorophenyl)sulfonyl-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
CID 164517405
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methylphenyl)sulfonylhydrazinyl]oxan-3-yl]acetamide
CID 25053010
[(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 23259725
4-methyl-N'-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzenesulfonohydrazide
CID 102459448
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
sulfuric acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 138697730
1-methyl-3-[(2R,3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
CID 100567156
N-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11869611
N-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11861101
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718646
N-[(3S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 16757753

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea (CID 164517432) is 1-(4-methylphenyl)sulfonyl-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea is Cc1ccc(S(=O)(=O)NC(=O)NC2C(O)OC(CO)C(O)C2O)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea?
The InChIKey is ALUKBSAQUGRGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O8S/c1-7-2-4-8(5-3-7)25(22,23)16-14(21)15-10-12(19)11(18)9(6-17)24-13(10)20/h2-5,9-13,17-20H,6H2,1H3,(H2,15,16,21).
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea?
1-(4-methylphenyl)sulfonyl-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea has a molecular weight of 376.39 g/mol, XLogP of -2.22, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea is sourced from PubChem (CID 164517432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).