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

C28H38ClNO8S — CID 53252773

IUPACN-[3-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]propyl]cyclohexanesulfonamide
SMILESO=S(=O)(NCCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1)C1CCCCC1
InChIInChI=1S/C28H38ClNO8S/c29-23-12-9-19(28-27(34)26(33)25(32)24(17-31)38-28)16-20(23)15-18-7-10-21(11-8-18)37-14-4-13-30-39(35,36)22-5-2-1-3-6-22/h7-12,16,22,24-28,30-34H,1-6,13-15,17H2/t24-,25-,26+,27-,28+/m1/s1
InChIKeyCWKXTDMHADZDPG-DFLSAPQXSA-N
MW584.13 g/mol
LogP2.47
Rot. Bonds11

About 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

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 (PubChem CID 53252773) has the molecular formula C28H38ClNO8S and a molecular weight of 584.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[3-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]propyl]cyclohexanesulfonamide
PubChem CID53252773
Molecular FormulaC28H38ClNO8S
Molecular Weight584.13 g/mol
Exact Mass583.20
IUPAC NameN-[3-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]propyl]cyclohexanesulfonamide
SMILESO=S(=O)(NCCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1)C1CCCCC1
InChIInChI=1S/C28H38ClNO8S/c29-23-12-9-19(28-27(34)26(33)25(32)24(17-31)38-28)16-20(23)15-18-7-10-21(11-8-18)37-14-4-13-30-39(35,36)22-5-2-1-3-6-22/h7-12,16,22,24-28,30-34H,1-6,13-15,17H2/t24-,25-,26+,27-,28+/m1/s1
InChIKeyCWKXTDMHADZDPG-DFLSAPQXSA-N
XLogP2.47
TPSA145.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.13
LogP ≤ 52.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-[4-[4-[[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]butyl]cyclohexanesulfonamide
CID 75992763
2-[4-chloro-3-[[4-[5-(sulfamoylamino)pentoxy]phenyl]methyl]phenyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane
CID 75992765
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-cyclohexyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56683501
(2S,5S)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 144780112
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1R,2R)-2-hydroxycyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 15953794
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(4-fluorophenoxy)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86581271
2-[4-chloro-3-[[4-[2-(oxetan-3-yl)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72671973
2-[4-chloro-3-[[4-(3-iminopropoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123941936
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1R,2S)-2-methoxycyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71206755
3-[4-[[2-chloro-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]pyrrolidin-2-one
CID 143726191
(3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1-ethylcyclopentyl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66584142
(3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66583023

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=S(=O)(NCCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1)C1CCCCC1.
What is the InChIKey of 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?
The InChIKey is CWKXTDMHADZDPG-DFLSAPQXSA-N. The full InChI is InChI=1S/C28H38ClNO8S/c29-23-12-9-19(28-27(34)26(33)25(32)24(17-31)38-28)16-20(23)15-18-7-10-21(11-8-18)37-14-4-13-30-39(35,36)22-5-2-1-3-6-22/h7-12,16,22,24-28,30-34H,1-6,13-15,17H2/t24-,25-,26+,27-,28+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 584.13 g/mol, XLogP of 2.47, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53252773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).