N-[4-[4-[(6,7-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methoxy]phenyl]phenyl]-4-iodobenzenesulfonamide

C29H26INO5S — CID 54023585

IUPACN-[4-[4-[(6,7-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methoxy]phenyl]phenyl]-4-iodobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2ccc(OCC3CCCc4cc(O)c(O)cc43)cc2)cc1)c1ccc(I)cc1
InChIInChI=1S/C29H26INO5S/c30-23-8-14-26(15-9-23)37(34,35)31-24-10-4-19(5-11-24)20-6-12-25(13-7-20)36-18-22-3-1-2-21-16-28(32)29(33)17-27(21)22/h4-17,22,31-33H,1-3,18H2
InChIKeyLAPOXTLJTIPSOB-UHFFFAOYSA-N
MW627.50 g/mol
LogP6.67
Rot. Bonds7

About N-[4-[4-[(6,7-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methoxy]phenyl]phenyl]-4-iodobenzenesulfonamide

N-[4-[4-[(6,7-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methoxy]phenyl]phenyl]-4-iodobenzenesulfonamide (PubChem CID 54023585) has the molecular formula C29H26INO5S and a molecular weight of 627.50 g/mol. Its IUPAC name is N-[4-[4-[(6,7-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methoxy]phenyl]phenyl]-4-iodobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(6,7-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methoxy]phenyl]phenyl]-4-iodobenzenesulfonamide
PubChem CID54023585
Molecular FormulaC29H26INO5S
Molecular Weight627.50 g/mol
Exact Mass627.06
IUPAC NameN-[4-[4-[(6,7-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methoxy]phenyl]phenyl]-4-iodobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2ccc(OCC3CCCc4cc(O)c(O)cc43)cc2)cc1)c1ccc(I)cc1
InChIInChI=1S/C29H26INO5S/c30-23-8-14-26(15-9-23)37(34,35)31-24-10-4-19(5-11-24)20-6-12-25(13-7-20)36-18-22-3-1-2-21-16-28(32)29(33)17-27(21)22/h4-17,22,31-33H,1-3,18H2
InChIKeyLAPOXTLJTIPSOB-UHFFFAOYSA-N
XLogP6.67
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.50
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-[4-[4-[(6,7-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methoxy]phenyl]phenyl]-4-iodobenzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(6,7-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methoxy]phenyl]phenyl]-4-iodobenzenesulfonamide?
The IUPAC name of N-[4-[4-[(6,7-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methoxy]phenyl]phenyl]-4-iodobenzenesulfonamide (CID 54023585) is N-[4-[4-[(6,7-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methoxy]phenyl]phenyl]-4-iodobenzenesulfonamide.
What is the SMILES notation for N-[4-[4-[(6,7-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methoxy]phenyl]phenyl]-4-iodobenzenesulfonamide?
The canonical SMILES for N-[4-[4-[(6,7-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methoxy]phenyl]phenyl]-4-iodobenzenesulfonamide is O=S(=O)(Nc1ccc(-c2ccc(OCC3CCCc4cc(O)c(O)cc43)cc2)cc1)c1ccc(I)cc1.
What is the InChIKey of N-[4-[4-[(6,7-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methoxy]phenyl]phenyl]-4-iodobenzenesulfonamide?
The InChIKey is LAPOXTLJTIPSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26INO5S/c30-23-8-14-26(15-9-23)37(34,35)31-24-10-4-19(5-11-24)20-6-12-25(13-7-20)36-18-22-3-1-2-21-16-28(32)29(33)17-27(21)22/h4-17,22,31-33H,1-3,18H2.
What are the key properties of N-[4-[4-[(6,7-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methoxy]phenyl]phenyl]-4-iodobenzenesulfonamide?
N-[4-[4-[(6,7-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methoxy]phenyl]phenyl]-4-iodobenzenesulfonamide has a molecular weight of 627.50 g/mol, XLogP of 6.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(6,7-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)methoxy]phenyl]phenyl]-4-iodobenzenesulfonamide is sourced from PubChem (CID 54023585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).