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

C29H19BrF3NO5S — CID 25073560

IUPAC4-bromo-N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C29H19BrF3NO5S/c30-21-9-12-27(26(16-21)39-29(31,32)33)40(37,38)34-22-5-1-4-20(14-22)28-24-10-7-18(13-19(24)8-11-25(28)36)17-3-2-6-23(35)15-17/h1-16,34-36H
InChIKeyPBBRVIDXAVIVMM-UHFFFAOYSA-N
MW630.44 g/mol
LogP8.05
Rot. Bonds6

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

4-bromo-N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 25073560) has the molecular formula C29H19BrF3NO5S and a molecular weight of 630.44 g/mol. Its IUPAC name is 4-bromo-N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID25073560
Molecular FormulaC29H19BrF3NO5S
Molecular Weight630.44 g/mol
Exact Mass629.01
IUPAC Name4-bromo-N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C29H19BrF3NO5S/c30-21-9-12-27(26(16-21)39-29(31,32)33)40(37,38)34-22-5-1-4-20(14-22)28-24-10-7-18(13-19(24)8-11-25(28)36)17-3-2-6-23(35)15-17/h1-16,34-36H
InChIKeyPBBRVIDXAVIVMM-UHFFFAOYSA-N
XLogP8.05
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.44
LogP ≤ 58.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of 4-bromo-N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-(trifluoromethoxy)benzenesulfonamide (CID 25073560) is 4-bromo-N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1)c1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of 4-bromo-N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is PBBRVIDXAVIVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19BrF3NO5S/c30-21-9-12-27(26(16-21)39-29(31,32)33)40(37,38)34-22-5-1-4-20(14-22)28-24-10-7-18(13-19(24)8-11-25(28)36)17-3-2-6-23(35)15-17/h1-16,34-36H.
What are the key properties of 4-bromo-N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-(trifluoromethoxy)benzenesulfonamide?
4-bromo-N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 630.44 g/mol, XLogP of 8.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 25073560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).