N-[2-[4-[[2-chloro-5-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)phenyl]methyl]phenoxy]ethyl]methanesulfonamide

C22H28ClNO8S — CID 75992727

IUPACN-[2-[4-[[2-chloro-5-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)phenyl]methyl]phenoxy]ethyl]methanesulfonamide
SMILESCOC1OC(c2ccc(Cl)c(Cc3ccc(OCCNS(C)(=O)=O)cc3)c2)C(O)C(O)C1O
InChIInChI=1S/C22H28ClNO8S/c1-30-22-20(27)18(25)19(26)21(32-22)14-5-8-17(23)15(12-14)11-13-3-6-16(7-4-13)31-10-9-24-33(2,28)29/h3-8,12,18-22,24-27H,9-11H2,1-2H3
InChIKeyNBMXNIYPOCHLBR-UHFFFAOYSA-N
MW501.99 g/mol
LogP0.99
Rot. Bonds9

About N-[2-[4-[[2-chloro-5-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)phenyl]methyl]phenoxy]ethyl]methanesulfonamide

N-[2-[4-[[2-chloro-5-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)phenyl]methyl]phenoxy]ethyl]methanesulfonamide (PubChem CID 75992727) has the molecular formula C22H28ClNO8S and a molecular weight of 501.99 g/mol. Its IUPAC name is N-[2-[4-[[2-chloro-5-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)phenyl]methyl]phenoxy]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[[2-chloro-5-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)phenyl]methyl]phenoxy]ethyl]methanesulfonamide
PubChem CID75992727
Molecular FormulaC22H28ClNO8S
Molecular Weight501.99 g/mol
Exact Mass501.12
IUPAC NameN-[2-[4-[[2-chloro-5-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)phenyl]methyl]phenoxy]ethyl]methanesulfonamide
SMILESCOC1OC(c2ccc(Cl)c(Cc3ccc(OCCNS(C)(=O)=O)cc3)c2)C(O)C(O)C1O
InChIInChI=1S/C22H28ClNO8S/c1-30-22-20(27)18(25)19(26)21(32-22)14-5-8-17(23)15(12-14)11-13-3-6-16(7-4-13)31-10-9-24-33(2,28)29/h3-8,12,18-22,24-27H,9-11H2,1-2H3
InChIKeyNBMXNIYPOCHLBR-UHFFFAOYSA-N
XLogP0.99
TPSA134.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.99
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R,4R,5S,6S)-2-[4-chloro-3-[[4-[(3E)-3-methoxyiminopropoxy]phenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol
CID 89451490
(3R,4R,5S,6S)-2-[4-chloro-3-[[4-(3-methoxyiminopropoxy)phenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol
CID 123544026
(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxy-N-methyloxane-2-sulfonamide
CID 170331805
(2S,3R,4R,5S)-2-[4-chloro-3-[[4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol
CID 66885400
2-[4-chloro-3-[[4-[5-(sulfamoylamino)pentoxy]phenyl]methyl]phenyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane
CID 75992765
N-[3-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]propyl]cyclohexanesulfonamide
CID 53252773
(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,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
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 123557155
[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone
CID 45485093

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[2-chloro-5-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)phenyl]methyl]phenoxy]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[4-[[2-chloro-5-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)phenyl]methyl]phenoxy]ethyl]methanesulfonamide (CID 75992727) is N-[2-[4-[[2-chloro-5-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)phenyl]methyl]phenoxy]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[4-[[2-chloro-5-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)phenyl]methyl]phenoxy]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[4-[[2-chloro-5-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)phenyl]methyl]phenoxy]ethyl]methanesulfonamide is COC1OC(c2ccc(Cl)c(Cc3ccc(OCCNS(C)(=O)=O)cc3)c2)C(O)C(O)C1O.
What is the InChIKey of N-[2-[4-[[2-chloro-5-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)phenyl]methyl]phenoxy]ethyl]methanesulfonamide?
The InChIKey is NBMXNIYPOCHLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNO8S/c1-30-22-20(27)18(25)19(26)21(32-22)14-5-8-17(23)15(12-14)11-13-3-6-16(7-4-13)31-10-9-24-33(2,28)29/h3-8,12,18-22,24-27H,9-11H2,1-2H3.
What are the key properties of N-[2-[4-[[2-chloro-5-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)phenyl]methyl]phenoxy]ethyl]methanesulfonamide?
N-[2-[4-[[2-chloro-5-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)phenyl]methyl]phenoxy]ethyl]methanesulfonamide has a molecular weight of 501.99 g/mol, XLogP of 0.99, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[2-chloro-5-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)phenyl]methyl]phenoxy]ethyl]methanesulfonamide is sourced from PubChem (CID 75992727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).