N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide

C19H20F3NO3S — CID 56764232

IUPACN-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
SMILESO=S(=O)(NCC(O)(c1ccccc1)C(F)(F)F)c1ccc2c(c1)CCCC2
InChIInChI=1S/C19H20F3NO3S/c20-19(21,22)18(24,16-8-2-1-3-9-16)13-23-27(25,26)17-11-10-14-6-4-5-7-15(14)12-17/h1-3,8-12,23-24H,4-7,13H2
InChIKeyQPTOQAVMGSTJBZ-UHFFFAOYSA-N
MW399.43 g/mol
LogP3.29
Rot. Bonds5

About N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide

N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide (PubChem CID 56764232) has the molecular formula C19H20F3NO3S and a molecular weight of 399.43 g/mol. Its IUPAC name is N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
PubChem CID56764232
Molecular FormulaC19H20F3NO3S
Molecular Weight399.43 g/mol
Exact Mass399.11
IUPAC NameN-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
SMILESO=S(=O)(NCC(O)(c1ccccc1)C(F)(F)F)c1ccc2c(c1)CCCC2
InChIInChI=1S/C19H20F3NO3S/c20-19(21,22)18(24,16-8-2-1-3-9-16)13-23-27(25,26)17-11-10-14-6-4-5-7-15(14)12-17/h1-3,8-12,23-24H,4-7,13H2
InChIKeyQPTOQAVMGSTJBZ-UHFFFAOYSA-N
XLogP3.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
The IUPAC name of N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide (CID 56764232) is N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide.
What is the SMILES notation for N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
The canonical SMILES for N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide is O=S(=O)(NCC(O)(c1ccccc1)C(F)(F)F)c1ccc2c(c1)CCCC2.
What is the InChIKey of N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
The InChIKey is QPTOQAVMGSTJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO3S/c20-19(21,22)18(24,16-8-2-1-3-9-16)13-23-27(25,26)17-11-10-14-6-4-5-7-15(14)12-17/h1-3,8-12,23-24H,4-7,13H2.
What are the key properties of N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide has a molecular weight of 399.43 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide is sourced from PubChem (CID 56764232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).