4-fluoro-N-(1-hydroxy-3-methyl-1,1-dinaphthalen-1-ylpentan-2-yl)benzenesulfonamide

C32H30FNO3S — CID 21078596

IUPAC4-fluoro-N-(1-hydroxy-3-methyl-1,1-dinaphthalen-1-ylpentan-2-yl)benzenesulfonamide
SMILESCCC(C)C(NS(=O)(=O)c1ccc(F)cc1)C(O)(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C32H30FNO3S/c1-3-22(2)31(34-38(36,37)26-20-18-25(33)19-21-26)32(35,29-16-8-12-23-10-4-6-14-27(23)29)30-17-9-13-24-11-5-7-15-28(24)30/h4-22,31,34-35H,3H2,1-2H3
InChIKeyTWYCMUASZOKQCU-UHFFFAOYSA-N
MW527.66 g/mol
LogP6.76
Rot. Bonds8

About 4-fluoro-N-(1-hydroxy-3-methyl-1,1-dinaphthalen-1-ylpentan-2-yl)benzenesulfonamide

4-fluoro-N-(1-hydroxy-3-methyl-1,1-dinaphthalen-1-ylpentan-2-yl)benzenesulfonamide (PubChem CID 21078596) has the molecular formula C32H30FNO3S and a molecular weight of 527.66 g/mol. Its IUPAC name is 4-fluoro-N-(1-hydroxy-3-methyl-1,1-dinaphthalen-1-ylpentan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-(1-hydroxy-3-methyl-1,1-dinaphthalen-1-ylpentan-2-yl)benzenesulfonamide
PubChem CID21078596
Molecular FormulaC32H30FNO3S
Molecular Weight527.66 g/mol
Exact Mass527.19
IUPAC Name4-fluoro-N-(1-hydroxy-3-methyl-1,1-dinaphthalen-1-ylpentan-2-yl)benzenesulfonamide
SMILESCCC(C)C(NS(=O)(=O)c1ccc(F)cc1)C(O)(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C32H30FNO3S/c1-3-22(2)31(34-38(36,37)26-20-18-25(33)19-21-26)32(35,29-16-8-12-23-10-4-6-14-27(23)29)30-17-9-13-24-11-5-7-15-28(24)30/h4-22,31,34-35H,3H2,1-2H3
InChIKeyTWYCMUASZOKQCU-UHFFFAOYSA-N
XLogP6.76
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.66
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(1-hydroxy-3-methyl-1,1-dinaphthalen-1-ylpentan-2-yl)benzenesulfonamide?
The IUPAC name of 4-fluoro-N-(1-hydroxy-3-methyl-1,1-dinaphthalen-1-ylpentan-2-yl)benzenesulfonamide (CID 21078596) is 4-fluoro-N-(1-hydroxy-3-methyl-1,1-dinaphthalen-1-ylpentan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-(1-hydroxy-3-methyl-1,1-dinaphthalen-1-ylpentan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-(1-hydroxy-3-methyl-1,1-dinaphthalen-1-ylpentan-2-yl)benzenesulfonamide is CCC(C)C(NS(=O)(=O)c1ccc(F)cc1)C(O)(c1cccc2ccccc12)c1cccc2ccccc12.
What is the InChIKey of 4-fluoro-N-(1-hydroxy-3-methyl-1,1-dinaphthalen-1-ylpentan-2-yl)benzenesulfonamide?
The InChIKey is TWYCMUASZOKQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FNO3S/c1-3-22(2)31(34-38(36,37)26-20-18-25(33)19-21-26)32(35,29-16-8-12-23-10-4-6-14-27(23)29)30-17-9-13-24-11-5-7-15-28(24)30/h4-22,31,34-35H,3H2,1-2H3.
What are the key properties of 4-fluoro-N-(1-hydroxy-3-methyl-1,1-dinaphthalen-1-ylpentan-2-yl)benzenesulfonamide?
4-fluoro-N-(1-hydroxy-3-methyl-1,1-dinaphthalen-1-ylpentan-2-yl)benzenesulfonamide has a molecular weight of 527.66 g/mol, XLogP of 6.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(1-hydroxy-3-methyl-1,1-dinaphthalen-1-ylpentan-2-yl)benzenesulfonamide is sourced from PubChem (CID 21078596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).