(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxy-N-methyloxane-2-sulfonamide

C21H26ClNO7S — CID 170331805

IUPAC(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxy-N-methyloxane-2-sulfonamide
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](S(=O)(=O)NC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C21H26ClNO7S/c1-3-29-15-7-4-12(5-8-15)10-14-11-13(6-9-16(14)22)20-18(25)17(24)19(26)21(30-20)31(27,28)23-2/h4-9,11,17-21,23-26H,3,10H2,1-2H3/t17-,18-,19+,20+,21-/m1/s1
InChIKeyDGLMAPLNFVRQMM-CRSSMBPESA-N
MW471.96 g/mol
LogP1.36
Rot. Bonds7

About (2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxy-N-methyloxane-2-sulfonamide

(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxy-N-methyloxane-2-sulfonamide (PubChem CID 170331805) has the molecular formula C21H26ClNO7S and a molecular weight of 471.96 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxy-N-methyloxane-2-sulfonamide.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxy-N-methyloxane-2-sulfonamide
PubChem CID170331805
Molecular FormulaC21H26ClNO7S
Molecular Weight471.96 g/mol
Exact Mass471.11
IUPAC Name(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxy-N-methyloxane-2-sulfonamide
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](S(=O)(=O)NC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C21H26ClNO7S/c1-3-29-15-7-4-12(5-8-15)10-14-11-13(6-9-16(14)22)20-18(25)17(24)19(26)21(30-20)31(27,28)23-2/h4-9,11,17-21,23-26H,3,10H2,1-2H3/t17-,18-,19+,20+,21-/m1/s1
InChIKeyDGLMAPLNFVRQMM-CRSSMBPESA-N
XLogP1.36
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.96
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 67891757
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-sulfanyloxane-3,4,5-triol
CID 89211455
(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxamide
CID 58587523
(2S,3R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 89087702
(2S,3R,4R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 58436540
1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]-3-ethylurea
CID 58492300
(2S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethylsulfinyloxane-3,4,5-triol
CID 67382562
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 123557155
N-[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]-N-methylacetamide
CID 66885398
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R)-propane-1,2-diol
CID 25032237
(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-oxabicyclo[4.2.0]octane-4,5-diol
CID 144637135
(4R,5R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol
CID 163202917

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxy-N-methyloxane-2-sulfonamide?
The IUPAC name of (2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxy-N-methyloxane-2-sulfonamide (CID 170331805) is (2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxy-N-methyloxane-2-sulfonamide.
What is the SMILES notation for (2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxy-N-methyloxane-2-sulfonamide?
The canonical SMILES for (2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxy-N-methyloxane-2-sulfonamide is CCOc1ccc(Cc2cc([C@@H]3O[C@H](S(=O)(=O)NC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.
What is the InChIKey of (2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxy-N-methyloxane-2-sulfonamide?
The InChIKey is DGLMAPLNFVRQMM-CRSSMBPESA-N. The full InChI is InChI=1S/C21H26ClNO7S/c1-3-29-15-7-4-12(5-8-15)10-14-11-13(6-9-16(14)22)20-18(25)17(24)19(26)21(30-20)31(27,28)23-2/h4-9,11,17-21,23-26H,3,10H2,1-2H3/t17-,18-,19+,20+,21-/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxy-N-methyloxane-2-sulfonamide?
(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxy-N-methyloxane-2-sulfonamide has a molecular weight of 471.96 g/mol, XLogP of 1.36, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxy-N-methyloxane-2-sulfonamide is sourced from PubChem (CID 170331805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).