N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]naphthalene-1-sulfonamide

C26H21F4NO3S — CID 22262125

IUPACN-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]naphthalene-1-sulfonamide
SMILESO=S(=O)(NC(Cc1ccc(C(F)(F)F)cc1)C(O)c1ccc(F)cc1)c1cccc2ccccc12
InChIInChI=1S/C26H21F4NO3S/c27-21-14-10-19(11-15-21)25(32)23(16-17-8-12-20(13-9-17)26(28,29)30)31-35(33,34)24-7-3-5-18-4-1-2-6-22(18)24/h1-15,23,25,31-32H,16H2
InChIKeyBBJVCMFQRDFYQZ-UHFFFAOYSA-N
MW503.52 g/mol
LogP5.62
Rot. Bonds7

About N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]naphthalene-1-sulfonamide

N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]naphthalene-1-sulfonamide (PubChem CID 22262125) has the molecular formula C26H21F4NO3S and a molecular weight of 503.52 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]naphthalene-1-sulfonamide
PubChem CID22262125
Molecular FormulaC26H21F4NO3S
Molecular Weight503.52 g/mol
Exact Mass503.12
IUPAC NameN-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]naphthalene-1-sulfonamide
SMILESO=S(=O)(NC(Cc1ccc(C(F)(F)F)cc1)C(O)c1ccc(F)cc1)c1cccc2ccccc12
InChIInChI=1S/C26H21F4NO3S/c27-21-14-10-19(11-15-21)25(32)23(16-17-8-12-20(13-9-17)26(28,29)30)31-35(33,34)24-7-3-5-18-4-1-2-6-22(18)24/h1-15,23,25,31-32H,16H2
InChIKeyBBJVCMFQRDFYQZ-UHFFFAOYSA-N
XLogP5.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.52
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]naphthalene-1-sulfonamide?
The IUPAC name of N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]naphthalene-1-sulfonamide (CID 22262125) is N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]naphthalene-1-sulfonamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]naphthalene-1-sulfonamide?
The canonical SMILES for N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]naphthalene-1-sulfonamide is O=S(=O)(NC(Cc1ccc(C(F)(F)F)cc1)C(O)c1ccc(F)cc1)c1cccc2ccccc12.
What is the InChIKey of N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]naphthalene-1-sulfonamide?
The InChIKey is BBJVCMFQRDFYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4NO3S/c27-21-14-10-19(11-15-21)25(32)23(16-17-8-12-20(13-9-17)26(28,29)30)31-35(33,34)24-7-3-5-18-4-1-2-6-22(18)24/h1-15,23,25,31-32H,16H2.
What are the key properties of N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]naphthalene-1-sulfonamide?
N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]naphthalene-1-sulfonamide has a molecular weight of 503.52 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]naphthalene-1-sulfonamide is sourced from PubChem (CID 22262125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).