2-[4-chloro-3-[[4-[5-(sulfamoylamino)pentoxy]phenyl]methyl]phenyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane

C24H33ClN2O8S — CID 75992765

IUPAC2-[4-chloro-3-[[4-[5-(sulfamoylamino)pentoxy]phenyl]methyl]phenyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane
SMILESNS(=O)(=O)NCCCCCOc1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)ccc2Cl)cc1
InChIInChI=1S/C24H33ClN2O8S/c25-19-9-6-16(24-23(31)22(30)21(29)20(14-28)35-24)13-17(19)12-15-4-7-18(8-5-15)34-11-3-1-2-10-27-36(26,32)33/h4-9,13,20-24,27-31H,1-3,10-12,14H2,(H2,26,32,33)
InChIKeyKBRDQPMOOVXTMZ-UHFFFAOYSA-N
MW545.05 g/mol
LogP0.79
Rot. Bonds12

About 2-[4-chloro-3-[[4-[5-(sulfamoylamino)pentoxy]phenyl]methyl]phenyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane

2-[4-chloro-3-[[4-[5-(sulfamoylamino)pentoxy]phenyl]methyl]phenyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane (PubChem CID 75992765) has the molecular formula C24H33ClN2O8S and a molecular weight of 545.05 g/mol. Its IUPAC name is 2-[4-chloro-3-[[4-[5-(sulfamoylamino)pentoxy]phenyl]methyl]phenyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane.

Molecular Properties

Compound Name2-[4-chloro-3-[[4-[5-(sulfamoylamino)pentoxy]phenyl]methyl]phenyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane
PubChem CID75992765
Molecular FormulaC24H33ClN2O8S
Molecular Weight545.05 g/mol
Exact Mass544.16
IUPAC Name2-[4-chloro-3-[[4-[5-(sulfamoylamino)pentoxy]phenyl]methyl]phenyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane
SMILESNS(=O)(=O)NCCCCCOc1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)ccc2Cl)cc1
InChIInChI=1S/C24H33ClN2O8S/c25-19-9-6-16(24-23(31)22(30)21(29)20(14-28)35-24)13-17(19)12-15-4-7-18(8-5-15)34-11-3-1-2-10-27-36(26,32)33/h4-9,13,20-24,27-31H,1-3,10-12,14H2,(H2,26,32,33)
InChIKeyKBRDQPMOOVXTMZ-UHFFFAOYSA-N
XLogP0.79
TPSA171.57 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.05
LogP ≤ 50.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-chloro-3-[[4-[5-(sulfamoylamino)pentoxy]phenyl]methyl]phenyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[4-[[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]butyl]cyclohexanesulfonamide
CID 75992763
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,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(4-fluorophenoxy)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86581271
(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-(2-cyclohexyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56683501
(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
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
(3R,4R,5S,6R)-2-[3-[[4-(3-bicyclo[3.1.0]hexanyloxy)phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71498872
(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
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(2R)-2-hydroxybutoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46927485
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;pentan-3-ol
CID 158595051

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[[4-[5-(sulfamoylamino)pentoxy]phenyl]methyl]phenyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane?
The IUPAC name of 2-[4-chloro-3-[[4-[5-(sulfamoylamino)pentoxy]phenyl]methyl]phenyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane (CID 75992765) is 2-[4-chloro-3-[[4-[5-(sulfamoylamino)pentoxy]phenyl]methyl]phenyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane.
What is the SMILES notation for 2-[4-chloro-3-[[4-[5-(sulfamoylamino)pentoxy]phenyl]methyl]phenyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane?
The canonical SMILES for 2-[4-chloro-3-[[4-[5-(sulfamoylamino)pentoxy]phenyl]methyl]phenyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane is NS(=O)(=O)NCCCCCOc1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)ccc2Cl)cc1.
What is the InChIKey of 2-[4-chloro-3-[[4-[5-(sulfamoylamino)pentoxy]phenyl]methyl]phenyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane?
The InChIKey is KBRDQPMOOVXTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN2O8S/c25-19-9-6-16(24-23(31)22(30)21(29)20(14-28)35-24)13-17(19)12-15-4-7-18(8-5-15)34-11-3-1-2-10-27-36(26,32)33/h4-9,13,20-24,27-31H,1-3,10-12,14H2,(H2,26,32,33).
What are the key properties of 2-[4-chloro-3-[[4-[5-(sulfamoylamino)pentoxy]phenyl]methyl]phenyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane?
2-[4-chloro-3-[[4-[5-(sulfamoylamino)pentoxy]phenyl]methyl]phenyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane has a molecular weight of 545.05 g/mol, XLogP of 0.79, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[[4-[5-(sulfamoylamino)pentoxy]phenyl]methyl]phenyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane is sourced from PubChem (CID 75992765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).