N-[(2S)-2-hydroxy-2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethyl]-2,4,6-trimethylbenzenesulfonamide

C17H27NO8S — CID 127047415

IUPACN-[(2S)-2-hydroxy-2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCO[C@H]1O[C@H]([C@@H](O)CNS(=O)(=O)c2c(C)cc(C)cc2C)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H27NO8S/c1-8-5-9(2)16(10(3)6-8)27(23,24)18-7-11(19)15-13(21)12(20)14(22)17(25-4)26-15/h5-6,11-15,17-22H,7H2,1-4H3/t11-,12-,13-,14-,15+,17-/m0/s1
InChIKeyPYUNBLYZSIWBJL-HPEALNBZSA-N
MW405.47 g/mol
LogP-1.29
Rot. Bonds6

About N-[(2S)-2-hydroxy-2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethyl]-2,4,6-trimethylbenzenesulfonamide

N-[(2S)-2-hydroxy-2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethyl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 127047415) has the molecular formula C17H27NO8S and a molecular weight of 405.47 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethyl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethyl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID127047415
Molecular FormulaC17H27NO8S
Molecular Weight405.47 g/mol
Exact Mass405.15
IUPAC NameN-[(2S)-2-hydroxy-2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCO[C@H]1O[C@H]([C@@H](O)CNS(=O)(=O)c2c(C)cc(C)cc2C)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H27NO8S/c1-8-5-9(2)16(10(3)6-8)27(23,24)18-7-11(19)15-13(21)12(20)14(22)17(25-4)26-15/h5-6,11-15,17-22H,7H2,1-4H3/t11-,12-,13-,14-,15+,17-/m0/s1
InChIKeyPYUNBLYZSIWBJL-HPEALNBZSA-N
XLogP-1.29
TPSA145.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 5-1.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethyl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[(2S)-2-hydroxy-2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethyl]-2,4,6-trimethylbenzenesulfonamide (CID 127047415) is N-[(2S)-2-hydroxy-2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethyl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethyl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-hydroxy-2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethyl]-2,4,6-trimethylbenzenesulfonamide is CO[C@H]1O[C@H]([C@@H](O)CNS(=O)(=O)c2c(C)cc(C)cc2C)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(2S)-2-hydroxy-2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethyl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is PYUNBLYZSIWBJL-HPEALNBZSA-N. The full InChI is InChI=1S/C17H27NO8S/c1-8-5-9(2)16(10(3)6-8)27(23,24)18-7-11(19)15-13(21)12(20)14(22)17(25-4)26-15/h5-6,11-15,17-22H,7H2,1-4H3/t11-,12-,13-,14-,15+,17-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxy-2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethyl]-2,4,6-trimethylbenzenesulfonamide?
N-[(2S)-2-hydroxy-2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethyl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 405.47 g/mol, XLogP of -1.29, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethyl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 127047415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).