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

C13H17ClN2O8S — CID 132526042

IUPAC1-(4-chlorophenyl)sulfonyl-3-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
SMILESO=C(N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2O8S/c14-6-1-3-7(4-2-6)25(22,23)16-13(21)15-9-11(19)10(18)8(5-17)24-12(9)20/h1-4,8-12,17-20H,5H2,(H2,15,16,21)/t8-,9-,10-,11-,12-/m1/s1
InChIKeyAHCRJHFHJNPBSL-LZQZFOIKSA-N
MW396.81 g/mol
LogP-1.87
Rot. Bonds4

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

1-(4-chlorophenyl)sulfonyl-3-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea (PubChem CID 132526042) has the molecular formula C13H17ClN2O8S and a molecular weight of 396.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-3-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-3-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
PubChem CID132526042
Molecular FormulaC13H17ClN2O8S
Molecular Weight396.81 g/mol
Exact Mass396.04
IUPAC Name1-(4-chlorophenyl)sulfonyl-3-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
SMILESO=C(N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2O8S/c14-6-1-3-7(4-2-6)25(22,23)16-13(21)15-9-11(19)10(18)8(5-17)24-12(9)20/h1-4,8-12,17-20H,5H2,(H2,15,16,21)/t8-,9-,10-,11-,12-/m1/s1
InChIKeyAHCRJHFHJNPBSL-LZQZFOIKSA-N
XLogP-1.87
TPSA165.42 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.81
LogP ≤ 5-1.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-chlorophenyl)sulfonyl-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
CID 164517405
1-(4-methylphenyl)sulfonyl-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
CID 164517432
1-methyl-3-[(2R,3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
CID 100567156
(2R,4R,5S)-3-(chloroamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 91580441
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718646
N-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11869611
N-[(3S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 16757753
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methylphenyl)sulfonylhydrazinyl]oxan-3-yl]acetamide
CID 25053010
2,2,2-trichloro-N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 129387737
2-sulfanyl-N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 138986916
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
CID 122492503
2-fluoro-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 12896786

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-3-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-3-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea (CID 132526042) is 1-(4-chlorophenyl)sulfonyl-3-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-3-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-3-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea is O=C(N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-3-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea?
The InChIKey is AHCRJHFHJNPBSL-LZQZFOIKSA-N. The full InChI is InChI=1S/C13H17ClN2O8S/c14-6-1-3-7(4-2-6)25(22,23)16-13(21)15-9-11(19)10(18)8(5-17)24-12(9)20/h1-4,8-12,17-20H,5H2,(H2,15,16,21)/t8-,9-,10-,11-,12-/m1/s1.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-3-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea?
1-(4-chlorophenyl)sulfonyl-3-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea has a molecular weight of 396.81 g/mol, XLogP of -1.87, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-3-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea is sourced from PubChem (CID 132526042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).