N-[3,3-bis(4-fluorophenyl)propyl]-4-methylsulfonylbenzamide

C23H21F2NO3S — CID 11976771

IUPACN-[3,3-bis(4-fluorophenyl)propyl]-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NCCC(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H21F2NO3S/c1-30(28,29)21-12-6-18(7-13-21)23(27)26-15-14-22(16-2-8-19(24)9-3-16)17-4-10-20(25)11-5-17/h2-13,22H,14-15H2,1H3,(H,26,27)
InChIKeyZOSPQVHJKQIQSQ-UHFFFAOYSA-N
MW429.49 g/mol
LogP4.32
Rot. Bonds7

About N-[3,3-bis(4-fluorophenyl)propyl]-4-methylsulfonylbenzamide

N-[3,3-bis(4-fluorophenyl)propyl]-4-methylsulfonylbenzamide (PubChem CID 11976771) has the molecular formula C23H21F2NO3S and a molecular weight of 429.49 g/mol. Its IUPAC name is N-[3,3-bis(4-fluorophenyl)propyl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3,3-bis(4-fluorophenyl)propyl]-4-methylsulfonylbenzamide
PubChem CID11976771
Molecular FormulaC23H21F2NO3S
Molecular Weight429.49 g/mol
Exact Mass429.12
IUPAC NameN-[3,3-bis(4-fluorophenyl)propyl]-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NCCC(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H21F2NO3S/c1-30(28,29)21-12-6-18(7-13-21)23(27)26-15-14-22(16-2-8-19(24)9-3-16)17-4-10-20(25)11-5-17/h2-13,22H,14-15H2,1H3,(H,26,27)
InChIKeyZOSPQVHJKQIQSQ-UHFFFAOYSA-N
XLogP4.32
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3,3-bis(4-fluorophenyl)propyl]-4-methylsulfonylbenzamide?
The IUPAC name of N-[3,3-bis(4-fluorophenyl)propyl]-4-methylsulfonylbenzamide (CID 11976771) is N-[3,3-bis(4-fluorophenyl)propyl]-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[3,3-bis(4-fluorophenyl)propyl]-4-methylsulfonylbenzamide?
The canonical SMILES for N-[3,3-bis(4-fluorophenyl)propyl]-4-methylsulfonylbenzamide is CS(=O)(=O)c1ccc(C(=O)NCCC(c2ccc(F)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[3,3-bis(4-fluorophenyl)propyl]-4-methylsulfonylbenzamide?
The InChIKey is ZOSPQVHJKQIQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO3S/c1-30(28,29)21-12-6-18(7-13-21)23(27)26-15-14-22(16-2-8-19(24)9-3-16)17-4-10-20(25)11-5-17/h2-13,22H,14-15H2,1H3,(H,26,27).
What are the key properties of N-[3,3-bis(4-fluorophenyl)propyl]-4-methylsulfonylbenzamide?
N-[3,3-bis(4-fluorophenyl)propyl]-4-methylsulfonylbenzamide has a molecular weight of 429.49 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-bis(4-fluorophenyl)propyl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 11976771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).