2,4,6-trimethyl-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide

C16H25NO7S — CID 72836885

IUPAC2,4,6-trimethyl-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide
SMILESCOC1O[C@H](CNS(=O)(=O)c2c(C)cc(C)cc2C)[C@@H](O)C(O)[C@@H]1O
InChIInChI=1S/C16H25NO7S/c1-8-5-9(2)15(10(3)6-8)25(21,22)17-7-11-12(18)13(19)14(20)16(23-4)24-11/h5-6,11-14,16-20H,7H2,1-4H3/t11-,12-,13?,14+,16?/m1/s1
InChIKeyRVGBPVTVQRZPOK-HRLBFJMWSA-N
MW375.44 g/mol
LogP-0.66
Rot. Bonds5

About 2,4,6-trimethyl-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide

2,4,6-trimethyl-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide (PubChem CID 72836885) has the molecular formula C16H25NO7S and a molecular weight of 375.44 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trimethyl-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide
PubChem CID72836885
Molecular FormulaC16H25NO7S
Molecular Weight375.44 g/mol
Exact Mass375.14
IUPAC Name2,4,6-trimethyl-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide
SMILESCOC1O[C@H](CNS(=O)(=O)c2c(C)cc(C)cc2C)[C@@H](O)C(O)[C@@H]1O
InChIInChI=1S/C16H25NO7S/c1-8-5-9(2)15(10(3)6-8)25(21,22)17-7-11-12(18)13(19)14(20)16(23-4)24-11/h5-6,11-14,16-20H,7H2,1-4H3/t11-,12-,13?,14+,16?/m1/s1
InChIKeyRVGBPVTVQRZPOK-HRLBFJMWSA-N
XLogP-0.66
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 2,4,6-trimethyl-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide (CID 72836885) is 2,4,6-trimethyl-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 2,4,6-trimethyl-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 2,4,6-trimethyl-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide is COC1O[C@H](CNS(=O)(=O)c2c(C)cc(C)cc2C)[C@@H](O)C(O)[C@@H]1O.
What is the InChIKey of 2,4,6-trimethyl-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide?
The InChIKey is RVGBPVTVQRZPOK-HRLBFJMWSA-N. The full InChI is InChI=1S/C16H25NO7S/c1-8-5-9(2)15(10(3)6-8)25(21,22)17-7-11-12(18)13(19)14(20)16(23-4)24-11/h5-6,11-14,16-20H,7H2,1-4H3/t11-,12-,13?,14+,16?/m1/s1.
What are the key properties of 2,4,6-trimethyl-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide?
2,4,6-trimethyl-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide has a molecular weight of 375.44 g/mol, XLogP of -0.66, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 72836885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).