4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]naphthalene-1-carboxylic acid

C19H13BrF3NO5S — CID 174461910

IUPAC4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]naphthalene-1-carboxylic acid
SMILESO=C(O)c1ccc(CNS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)c2ccccc12
InChIInChI=1S/C19H13BrF3NO5S/c20-12-6-8-17(16(9-12)29-19(21,22)23)30(27,28)24-10-11-5-7-15(18(25)26)14-4-2-1-3-13(11)14/h1-9,24H,10H2,(H,25,26)
InChIKeyIQWYYLWYSHBSCN-UHFFFAOYSA-N
MW504.28 g/mol
LogP4.68
Rot. Bonds6

About 4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]naphthalene-1-carboxylic acid

4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]naphthalene-1-carboxylic acid (PubChem CID 174461910) has the molecular formula C19H13BrF3NO5S and a molecular weight of 504.28 g/mol. Its IUPAC name is 4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]naphthalene-1-carboxylic acid
PubChem CID174461910
Molecular FormulaC19H13BrF3NO5S
Molecular Weight504.28 g/mol
Exact Mass502.96
IUPAC Name4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]naphthalene-1-carboxylic acid
SMILESO=C(O)c1ccc(CNS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)c2ccccc12
InChIInChI=1S/C19H13BrF3NO5S/c20-12-6-8-17(16(9-12)29-19(21,22)23)30(27,28)24-10-11-5-7-15(18(25)26)14-4-2-1-3-13(11)14/h1-9,24H,10H2,(H,25,26)
InChIKeyIQWYYLWYSHBSCN-UHFFFAOYSA-N
XLogP4.68
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.28
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[(2-chlorophenyl)methyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 3753093
N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide
CID 3688444
4-bromo-2-(trifluoromethoxy)benzoic acid
CID 16665572
4-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3768511
tert-butyl N-[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamate
CID 162639899
4-bromo-N-[(1R)-2-hydroxy-1-phenylethyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 74227940
4-bromo-N-(2,2-dimethoxyethyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3866448
N-[(2-fluorophenyl)methyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 31068795
2-[4-bromo-2-(trifluoromethoxy)phenyl]acetic acid
CID 68846463
2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-2-methylpropanamide
CID 141430379
3-bromo-N-[[2-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 3859291
4-bromo-N-(2-tert-butylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3861912

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]naphthalene-1-carboxylic acid?
The IUPAC name of 4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]naphthalene-1-carboxylic acid (CID 174461910) is 4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]naphthalene-1-carboxylic acid is O=C(O)c1ccc(CNS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)c2ccccc12.
What is the InChIKey of 4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]naphthalene-1-carboxylic acid?
The InChIKey is IQWYYLWYSHBSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF3NO5S/c20-12-6-8-17(16(9-12)29-19(21,22)23)30(27,28)24-10-11-5-7-15(18(25)26)14-4-2-1-3-13(11)14/h1-9,24H,10H2,(H,25,26).
What are the key properties of 4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]naphthalene-1-carboxylic acid?
4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]naphthalene-1-carboxylic acid has a molecular weight of 504.28 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 174461910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).