4-[bis(4-fluorophenyl)methylsulfonyl]-N,N-dimethylbutanamide

C19H21F2NO3S — CID 47035175

IUPAC4-[bis(4-fluorophenyl)methylsulfonyl]-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCS(=O)(=O)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H21F2NO3S/c1-22(2)18(23)4-3-13-26(24,25)19(14-5-9-16(20)10-6-14)15-7-11-17(21)12-8-15/h5-12,19H,3-4,13H2,1-2H3
InChIKeyKLQKIRPQVZUMCH-UHFFFAOYSA-N
MW381.44 g/mol
LogP3.34
Rot. Bonds7

About 4-[bis(4-fluorophenyl)methylsulfonyl]-N,N-dimethylbutanamide

4-[bis(4-fluorophenyl)methylsulfonyl]-N,N-dimethylbutanamide (PubChem CID 47035175) has the molecular formula C19H21F2NO3S and a molecular weight of 381.44 g/mol. Its IUPAC name is 4-[bis(4-fluorophenyl)methylsulfonyl]-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-[bis(4-fluorophenyl)methylsulfonyl]-N,N-dimethylbutanamide
PubChem CID47035175
Molecular FormulaC19H21F2NO3S
Molecular Weight381.44 g/mol
Exact Mass381.12
IUPAC Name4-[bis(4-fluorophenyl)methylsulfonyl]-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCS(=O)(=O)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H21F2NO3S/c1-22(2)18(23)4-3-13-26(24,25)19(14-5-9-16(20)10-6-14)15-7-11-17(21)12-8-15/h5-12,19H,3-4,13H2,1-2H3
InChIKeyKLQKIRPQVZUMCH-UHFFFAOYSA-N
XLogP3.34
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(4-fluorophenyl)methylsulfonyl]-N,N-dimethylbutanamide?
The IUPAC name of 4-[bis(4-fluorophenyl)methylsulfonyl]-N,N-dimethylbutanamide (CID 47035175) is 4-[bis(4-fluorophenyl)methylsulfonyl]-N,N-dimethylbutanamide.
What is the SMILES notation for 4-[bis(4-fluorophenyl)methylsulfonyl]-N,N-dimethylbutanamide?
The canonical SMILES for 4-[bis(4-fluorophenyl)methylsulfonyl]-N,N-dimethylbutanamide is CN(C)C(=O)CCCS(=O)(=O)C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-[bis(4-fluorophenyl)methylsulfonyl]-N,N-dimethylbutanamide?
The InChIKey is KLQKIRPQVZUMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2NO3S/c1-22(2)18(23)4-3-13-26(24,25)19(14-5-9-16(20)10-6-14)15-7-11-17(21)12-8-15/h5-12,19H,3-4,13H2,1-2H3.
What are the key properties of 4-[bis(4-fluorophenyl)methylsulfonyl]-N,N-dimethylbutanamide?
4-[bis(4-fluorophenyl)methylsulfonyl]-N,N-dimethylbutanamide has a molecular weight of 381.44 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(4-fluorophenyl)methylsulfonyl]-N,N-dimethylbutanamide is sourced from PubChem (CID 47035175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).