4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzenesulfonamide

C12H18N2O6S — CID 46884954

IUPAC4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzenesulfonamide
SMILESC[C@H]1O[C@@H](Nc2ccc(S(N)(=O)=O)cc2)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H18N2O6S/c1-6-9(15)10(16)11(17)12(20-6)14-7-2-4-8(5-3-7)21(13,18)19/h2-6,9-12,14-17H,1H3,(H2,13,18,19)/t6-,9+,10+,11-,12-/m1/s1
InChIKeyUQSFUQLWOVFBKX-LTVFLDSHSA-N
MW318.35 g/mol
LogP-1.43
Rot. Bonds3

About 4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzenesulfonamide

4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzenesulfonamide (PubChem CID 46884954) has the molecular formula C12H18N2O6S and a molecular weight of 318.35 g/mol. Its IUPAC name is 4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzenesulfonamide
PubChem CID46884954
Molecular FormulaC12H18N2O6S
Molecular Weight318.35 g/mol
Exact Mass318.09
IUPAC Name4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzenesulfonamide
SMILESC[C@H]1O[C@@H](Nc2ccc(S(N)(=O)=O)cc2)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H18N2O6S/c1-6-9(15)10(16)11(17)12(20-6)14-7-2-4-8(5-3-7)21(13,18)19/h2-6,9-12,14-17H,1H3,(H2,13,18,19)/t6-,9+,10+,11-,12-/m1/s1
InChIKeyUQSFUQLWOVFBKX-LTVFLDSHSA-N
XLogP-1.43
TPSA142.11 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 5-1.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzenesulfonamide (CID 46884954) is 4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzenesulfonamide is C[C@H]1O[C@@H](Nc2ccc(S(N)(=O)=O)cc2)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of 4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzenesulfonamide?
The InChIKey is UQSFUQLWOVFBKX-LTVFLDSHSA-N. The full InChI is InChI=1S/C12H18N2O6S/c1-6-9(15)10(16)11(17)12(20-6)14-7-2-4-8(5-3-7)21(13,18)19/h2-6,9-12,14-17H,1H3,(H2,13,18,19)/t6-,9+,10+,11-,12-/m1/s1.
What are the key properties of 4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzenesulfonamide?
4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzenesulfonamide has a molecular weight of 318.35 g/mol, XLogP of -1.43, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 46884954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).