N-benzyl-4-bromo-N-[(2,2-dimethylchromen-6-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide

C26H23BrF3NO4S — CID 53483997

IUPACN-benzyl-4-bromo-N-[(2,2-dimethylchromen-6-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCC1(C)C=Cc2cc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)ccc2O1
InChIInChI=1S/C26H23BrF3NO4S/c1-25(2)13-12-20-14-19(8-10-22(20)34-25)17-31(16-18-6-4-3-5-7-18)36(32,33)24-11-9-21(27)15-23(24)35-26(28,29)30/h3-15H,16-17H2,1-2H3
InChIKeyPBGRCXZQTHMAOP-UHFFFAOYSA-N
MW582.44 g/mol
LogP6.92
Rot. Bonds7

About N-benzyl-4-bromo-N-[(2,2-dimethylchromen-6-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide

N-benzyl-4-bromo-N-[(2,2-dimethylchromen-6-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 53483997) has the molecular formula C26H23BrF3NO4S and a molecular weight of 582.44 g/mol. Its IUPAC name is N-benzyl-4-bromo-N-[(2,2-dimethylchromen-6-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-bromo-N-[(2,2-dimethylchromen-6-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID53483997
Molecular FormulaC26H23BrF3NO4S
Molecular Weight582.44 g/mol
Exact Mass581.05
IUPAC NameN-benzyl-4-bromo-N-[(2,2-dimethylchromen-6-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCC1(C)C=Cc2cc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)ccc2O1
InChIInChI=1S/C26H23BrF3NO4S/c1-25(2)13-12-20-14-19(8-10-22(20)34-25)17-31(16-18-6-4-3-5-7-18)36(32,33)24-11-9-21(27)15-23(24)35-26(28,29)30/h3-15H,16-17H2,1-2H3
InChIKeyPBGRCXZQTHMAOP-UHFFFAOYSA-N
XLogP6.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.44
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-bromo-N-[(2,2-dimethylchromen-6-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-benzyl-4-bromo-N-[(2,2-dimethylchromen-6-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide (CID 53483997) is N-benzyl-4-bromo-N-[(2,2-dimethylchromen-6-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-benzyl-4-bromo-N-[(2,2-dimethylchromen-6-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-benzyl-4-bromo-N-[(2,2-dimethylchromen-6-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide is CC1(C)C=Cc2cc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)ccc2O1.
What is the InChIKey of N-benzyl-4-bromo-N-[(2,2-dimethylchromen-6-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is PBGRCXZQTHMAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrF3NO4S/c1-25(2)13-12-20-14-19(8-10-22(20)34-25)17-31(16-18-6-4-3-5-7-18)36(32,33)24-11-9-21(27)15-23(24)35-26(28,29)30/h3-15H,16-17H2,1-2H3.
What are the key properties of N-benzyl-4-bromo-N-[(2,2-dimethylchromen-6-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide?
N-benzyl-4-bromo-N-[(2,2-dimethylchromen-6-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 582.44 g/mol, XLogP of 6.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-bromo-N-[(2,2-dimethylchromen-6-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 53483997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).