N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide

C29H19F3N2O6S — CID 25073859

IUPACN-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1
InChIInChI=1S/C29H19F3N2O6S/c30-29(31,32)21-9-12-27(25(16-21)34(37)38)41(39,40)33-22-5-1-4-20(14-22)28-24-10-7-18(13-19(24)8-11-26(28)36)17-3-2-6-23(35)15-17/h1-16,33,35-36H
InChIKeyQEQQQHJWFOGSOL-UHFFFAOYSA-N
MW580.54 g/mol
LogP7.31
Rot. Bonds6

About N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide

N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 25073859) has the molecular formula C29H19F3N2O6S and a molecular weight of 580.54 g/mol. Its IUPAC name is N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide
PubChem CID25073859
Molecular FormulaC29H19F3N2O6S
Molecular Weight580.54 g/mol
Exact Mass580.09
IUPAC NameN-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1
InChIInChI=1S/C29H19F3N2O6S/c30-29(31,32)21-9-12-27(25(16-21)34(37)38)41(39,40)33-22-5-1-4-20(14-22)28-24-10-7-18(13-19(24)8-11-26(28)36)17-3-2-6-23(35)15-17/h1-16,33,35-36H
InChIKeyQEQQQHJWFOGSOL-UHFFFAOYSA-N
XLogP7.31
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.54
LogP ≤ 57.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide (CID 25073859) is N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide is O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1.
What is the InChIKey of N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is QEQQQHJWFOGSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F3N2O6S/c30-29(31,32)21-9-12-27(25(16-21)34(37)38)41(39,40)33-22-5-1-4-20(14-22)28-24-10-7-18(13-19(24)8-11-26(28)36)17-3-2-6-23(35)15-17/h1-16,33,35-36H.
What are the key properties of N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide?
N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 580.54 g/mol, XLogP of 7.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 25073859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).