N-[4-[4-[[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]butyl]cyclohexanesulfonamide

C29H40ClNO8S — CID 75992763

IUPACN-[4-[4-[[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]butyl]cyclohexanesulfonamide
SMILESO=S(=O)(NCCCCOc1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)ccc2Cl)cc1)C1CCCCC1
InChIInChI=1S/C29H40ClNO8S/c30-24-13-10-20(29-28(35)27(34)26(33)25(18-32)39-29)17-21(24)16-19-8-11-22(12-9-19)38-15-5-4-14-31-40(36,37)23-6-2-1-3-7-23/h8-13,17,23,25-29,31-35H,1-7,14-16,18H2
InChIKeyGBLJAGQLSZOCBR-UHFFFAOYSA-N
MW598.16 g/mol
LogP2.86
Rot. Bonds12

About N-[4-[4-[[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]butyl]cyclohexanesulfonamide

N-[4-[4-[[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]butyl]cyclohexanesulfonamide (PubChem CID 75992763) has the molecular formula C29H40ClNO8S and a molecular weight of 598.16 g/mol. Its IUPAC name is N-[4-[4-[[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]butyl]cyclohexanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]butyl]cyclohexanesulfonamide
PubChem CID75992763
Molecular FormulaC29H40ClNO8S
Molecular Weight598.16 g/mol
Exact Mass597.22
IUPAC NameN-[4-[4-[[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]butyl]cyclohexanesulfonamide
SMILESO=S(=O)(NCCCCOc1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)ccc2Cl)cc1)C1CCCCC1
InChIInChI=1S/C29H40ClNO8S/c30-24-13-10-20(29-28(35)27(34)26(33)25(18-32)39-29)17-21(24)16-19-8-11-22(12-9-19)38-15-5-4-14-31-40(36,37)23-6-2-1-3-7-23/h8-13,17,23,25-29,31-35H,1-7,14-16,18H2
InChIKeyGBLJAGQLSZOCBR-UHFFFAOYSA-N
XLogP2.86
TPSA145.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.16
LogP ≤ 52.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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-[4-[4-[[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]butyl]cyclohexanesulfonamide?
The IUPAC name of N-[4-[4-[[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]butyl]cyclohexanesulfonamide (CID 75992763) is N-[4-[4-[[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]butyl]cyclohexanesulfonamide.
What is the SMILES notation for N-[4-[4-[[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]butyl]cyclohexanesulfonamide?
The canonical SMILES for N-[4-[4-[[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]butyl]cyclohexanesulfonamide is O=S(=O)(NCCCCOc1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)ccc2Cl)cc1)C1CCCCC1.
What is the InChIKey of N-[4-[4-[[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]butyl]cyclohexanesulfonamide?
The InChIKey is GBLJAGQLSZOCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClNO8S/c30-24-13-10-20(29-28(35)27(34)26(33)25(18-32)39-29)17-21(24)16-19-8-11-22(12-9-19)38-15-5-4-14-31-40(36,37)23-6-2-1-3-7-23/h8-13,17,23,25-29,31-35H,1-7,14-16,18H2.
What are the key properties of N-[4-[4-[[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]butyl]cyclohexanesulfonamide?
N-[4-[4-[[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]butyl]cyclohexanesulfonamide has a molecular weight of 598.16 g/mol, XLogP of 2.86, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]butyl]cyclohexanesulfonamide is sourced from PubChem (CID 75992763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).