2-[4-[(4-chlorophenyl)sulfonylmethyl]-2-fluorophenyl]-N,N,3,3-tetramethylbutanamide

C21H25ClFNO3S — CID 123407798

IUPAC2-[4-[(4-chlorophenyl)sulfonylmethyl]-2-fluorophenyl]-N,N,3,3-tetramethylbutanamide
SMILESCN(C)C(=O)C(c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)cc1F)C(C)(C)C
InChIInChI=1S/C21H25ClFNO3S/c1-21(2,3)19(20(25)24(4)5)17-11-6-14(12-18(17)23)13-28(26,27)16-9-7-15(22)8-10-16/h6-12,19H,13H2,1-5H3
InChIKeyPSUPJAGKBLSETL-UHFFFAOYSA-N
MW425.95 g/mol
LogP4.67
Rot. Bonds5

About 2-[4-[(4-chlorophenyl)sulfonylmethyl]-2-fluorophenyl]-N,N,3,3-tetramethylbutanamide

2-[4-[(4-chlorophenyl)sulfonylmethyl]-2-fluorophenyl]-N,N,3,3-tetramethylbutanamide (PubChem CID 123407798) has the molecular formula C21H25ClFNO3S and a molecular weight of 425.95 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)sulfonylmethyl]-2-fluorophenyl]-N,N,3,3-tetramethylbutanamide.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)sulfonylmethyl]-2-fluorophenyl]-N,N,3,3-tetramethylbutanamide
PubChem CID123407798
Molecular FormulaC21H25ClFNO3S
Molecular Weight425.95 g/mol
Exact Mass425.12
IUPAC Name2-[4-[(4-chlorophenyl)sulfonylmethyl]-2-fluorophenyl]-N,N,3,3-tetramethylbutanamide
SMILESCN(C)C(=O)C(c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)cc1F)C(C)(C)C
InChIInChI=1S/C21H25ClFNO3S/c1-21(2,3)19(20(25)24(4)5)17-11-6-14(12-18(17)23)13-28(26,27)16-9-7-15(22)8-10-16/h6-12,19H,13H2,1-5H3
InChIKeyPSUPJAGKBLSETL-UHFFFAOYSA-N
XLogP4.67
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.95
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-chloro-3-fluorophenyl)methylsulfonyl]benzoic acid
CID 107881342
N-[5-[(4-chlorophenyl)sulfonylmethyl]-2-pyridinyl]-2,2-dimethyl-N-propan-2-ylpropanamide
CID 123161330
1-[(4-chlorophenyl)sulfonylmethyl]-3-(trifluoromethyl)benzene
CID 2803725
N-[2-chloro-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]phenyl]-N-ethyl-2,2-dimethylpropanamide
CID 123163392
N-[(4-chlorophenyl)methyl]-2-(4-chlorophenyl)sulfonyl-N-methylacetamide
CID 31988550
N-(3,3-dimethylbutan-2-yl)-2-fluoro-4-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 79186955
(E)-4-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1-hydroxybut-3-en-2-one
CID 160801068
2-chloro-4-[(4-chlorophenyl)methylsulfonyl]benzoic acid
CID 107090467
[4-[(4-chlorophenyl)sulfonylmethyl]-2-pyridinyl]methanamine
CID 64697151
[2-fluoro-5-[(4-fluorophenyl)sulfonylmethyl]phenyl]methanamine
CID 107881466
4-[(4-chloro-2-fluorophenyl)methylsulfonyl]benzoic acid
CID 114849298
4-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-fluoroaniline
CID 103042395

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)sulfonylmethyl]-2-fluorophenyl]-N,N,3,3-tetramethylbutanamide?
The IUPAC name of 2-[4-[(4-chlorophenyl)sulfonylmethyl]-2-fluorophenyl]-N,N,3,3-tetramethylbutanamide (CID 123407798) is 2-[4-[(4-chlorophenyl)sulfonylmethyl]-2-fluorophenyl]-N,N,3,3-tetramethylbutanamide.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)sulfonylmethyl]-2-fluorophenyl]-N,N,3,3-tetramethylbutanamide?
The canonical SMILES for 2-[4-[(4-chlorophenyl)sulfonylmethyl]-2-fluorophenyl]-N,N,3,3-tetramethylbutanamide is CN(C)C(=O)C(c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)cc1F)C(C)(C)C.
What is the InChIKey of 2-[4-[(4-chlorophenyl)sulfonylmethyl]-2-fluorophenyl]-N,N,3,3-tetramethylbutanamide?
The InChIKey is PSUPJAGKBLSETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFNO3S/c1-21(2,3)19(20(25)24(4)5)17-11-6-14(12-18(17)23)13-28(26,27)16-9-7-15(22)8-10-16/h6-12,19H,13H2,1-5H3.
What are the key properties of 2-[4-[(4-chlorophenyl)sulfonylmethyl]-2-fluorophenyl]-N,N,3,3-tetramethylbutanamide?
2-[4-[(4-chlorophenyl)sulfonylmethyl]-2-fluorophenyl]-N,N,3,3-tetramethylbutanamide has a molecular weight of 425.95 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)sulfonylmethyl]-2-fluorophenyl]-N,N,3,3-tetramethylbutanamide is sourced from PubChem (CID 123407798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).